NPASS Natural Product

Natural Product: NPC10908

Natural Product ID:	NPC10908
Common Name:	Isotetrandrine
IUPAC Name:
Synonyms:	NSC-97338
Molecular Formula:	C38H42N2O6
Standard InCHIKey:	WVTKBKWTSCPRNU-IHLOFXLRSA-N
Standard InCHI:	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1
Canonical SMILES:	COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO14287	Alnus formosana	Species	Betulaceae	Eukaryota	UNPD*
NPO21451	Thalictrum simplex	Species	Ranunculaceae	Eukaryota	TCMID*
NPO15528	Cyclea peltata	Species	Menispermaceae	Eukaryota	UNPD*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	TCMID*
NPO22389	Phelipanche arenaria	Species	Orobanchaceae	Eukaryota	UNPD*
NPO5144	Berberis japonica	Species	Berberidaceae	Eukaryota	TCMID*
NPO1179	Anaxagorea luzonensis	Species	Annonaceae	Eukaryota	UNPD*
NPO15847	Thalictrum glandulosissimum	Species	Ranunculaceae	Eukaryota	TCMID*
NPO12105	Chondrodendron microphyllum	Species	Menispermaceae	Eukaryota	UNPD*
NPO11802	Physeter catodon	Species	Physeteridae	Eukaryota	UNPD*
NPO16121	Pestalotiopsis disseminata	Species	Sporocadaceae	Eukaryota	UNPD*
NPO3148	Melianthus major	Species	Melianthaceae	Eukaryota	UNPD*
NPO12773	Stephania tetrandra	Species	Menispermaceae	Eukaryota	UNPD*
NPO14380	Cortex berberidis	NA	NA	NA	TCMID*
NPO15692	Lampropeltis getula	Species	Colubridae	Eukaryota	UNPD*
NPO19375	Phellandrium aquaticum	NA	NA	NA	UNPD*
NPO3849	Cyclea barbata	Species	Menispermaceae	Eukaryota	TCMID*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	HerDing*
NPO9429	Dalbergia sissoides	Species	Fabaceae	Eukaryota	UNPD*
NPO2114.1	Thalictrum minus var. hypoleucum	Varieties	Ranunculaceae	Eukaryota	TCMID*
NPO13297	Thalictrum atriplex	Species	Ranunculaceae	Eukaryota	HerDing*
NPO5783	Acronychia muelleri	Species	Rutaceae	Eukaryota	UNPD*
NPO7780	Thalictrum foetidum	Species	Ranunculaceae	Eukaryota	TCMID*
NPO13637	Thalictrum foliolosum	Species	Ranunculaceae	Eukaryota	HerDing*
NPO21826	Vulpicida juniperinus	Species	Parmeliaceae	Eukaryota	UNPD*
NPO21435	Thalictrum faberi	Species	Ranunculaceae	Eukaryota	TCMID*
NPO14660	Caulis mahoniae	NA	NA	NA	HerDing*
NPO12663	Penicillium implicatum	Species	Aspergillaceae	Eukaryota	UNPD*
NPO14376	Stephania cephalantha	Species	Menispermaceae	Eukaryota	TCMID*
NPO15847	Thalictrum glandulosissimum	Species	Ranunculaceae	Eukaryota	HerDing*
NPO2679	Dictyota bartayresiana	Species	Dictyotaceae	Eukaryota	UNPD*
NPO13297	Thalictrum atriplex	Species	Ranunculaceae	Eukaryota	TCMID*
NPO16640	Thalictrum petaloideum	Species	Ranunculaceae	Eukaryota	HerDing*
NPO18003	Leptolyngbya lurida	Species	Leptolyngbyaceae	Bacteria	UNPD*
NPO13637	Thalictrum foliolosum	Species	Ranunculaceae	Eukaryota	TCMID*
NPO18832	Berberis thunbergii	Species	Berberidaceae	Eukaryota	HerDing*
NPO13306	Choisya ternata	Species	Rutaceae	Eukaryota	UNPD*
NPO18832	Berberis thunbergii	Species	Berberidaceae	Eukaryota	TCMID*
NPO21435	Thalictrum faberi	Species	Ranunculaceae	Eukaryota	HerDing*
NPO19097	Asparagus umbellatus	Species	Asparagaceae	Eukaryota	UNPD*
NPO16640	Thalictrum petaloideum	Species	Ranunculaceae	Eukaryota	TCMID*
NPO21451	Thalictrum simplex	Species	Ranunculaceae	Eukaryota	HerDing*
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	UNPD*
NPO19640	Solanum cyananthum	Species	Solanaceae	Eukaryota	UNPD*
NPO25761	Thalictrum microgynum	Species	Ranunculaceae	Eukaryota	HerDing*
NPO28111	Lathyrus aphaca	Species	Fabaceae	Eukaryota	UNPD*
NPO12430	Erythrina chiriquensis	Species	Fabaceae	Eukaryota	UNPD*
NPO30280	Mahonia japonica	NA	NA	NA	HerDing*
NPO16804	Ruscus colchicus	Species	Asparagaceae	Eukaryota	UNPD*
NPO30288	Thalictrum thunbergii	Species	Ranunculaceae	Eukaryota	HerDing*
NPO7698	Elettaria cardamomum	Species	Zingiberaceae	Eukaryota	UNPD*
NPO31374	Stephania cepharantha	Species	Menispermaceae	Eukaryota	HerDing*
NPO10515	Angelicae sinensis radix	NA	NA	NA	TCMSP*
NPO3849	Cyclea barbata	Species	Menispermaceae	Eukaryota	HerDing*
NPO29598	Mahoniae caulis	NA	NA	NA	TCMSP*
NPO15367	Croton regelianus	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO11995	Mahoniae eadix	NA	NA	NA	TCMSP*
NPO7780	Thalictrum foetidum	Species	Ranunculaceae	Eukaryota	HerDing*
NPO755	Phoradendron reichenbachianum	Species	Viscaceae	Eukaryota	UNPD*
NPO33281	pseuhxandra sclerocarpa	Species	NA	NA	PMID[8676127]
NPO12469	Swainsona procumbens	Species	Fabaceae	Eukaryota	UNPD*
NPO12183	Argyreia nervosa	Species	Convolvulaceae	Eukaryota	UNPD*
NPO5828	Conger vulgaris	Species	Congridae	Eukaryota	UNPD*
NPO9158	Mahoniae folum	NA	NA	NA	TCMSP*
NPO5377	Tapinoma erraticum	Species	Formicidae	Eukaryota	UNPD*
NPO8786	Acanthella costata	Species	Melastomataceae	Eukaryota	UNPD*
NPO2690	Carapichea ipecacuanha	Species	Rubiaceae	Eukaryota	UNPD*
NPO18271	Lucuma mammosa	NA	NA	NA	UNPD*
NPO25761	Thalictrum microgynum	Species	Ranunculaceae	Eukaryota	TCMID*
NPO12882	Clitocybe fasciculata	Species	Tricholomataceae	Eukaryota	UNPD*
NPO14660	Caulis mahoniae	NA	NA	NA	TCMID*

Biological Activity

Activity Type	# Activity
GI50	58
IC50	3
Others	6

Activity Type	# Activity
Cell Line	61
Individual Protein	3
Organism	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT517	Cell Line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	GI50	=	10	nM	15743190
NPT1073	Individual Protein	Dopamine transporter	Rattus norvegicus	IC50	=	4200	nM	8676127
NPT2	Others	Unspecified		Ratio IC50	=	7.9		8676127
NPT2	Others	Unspecified		Ratio IC50	=	0.15		8676127
NPT368	Cell Line	SN12C	Homo sapiens	GI50		18323.14	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		13645.83	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		13427.65	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		15776.11	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		16218.1	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		10000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		10789.47	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		8892.01	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		11830.42	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		19678.86	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		20606.3	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		4159.11	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		19678.86	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		18155.16	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		21330.45	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		17947.34	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		22233.1	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		26121.61	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		20417.38	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		14723.13	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		2409.91	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		19054.61	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		36307.81	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		17619.76	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		12589.25	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		11066.24	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		24660.39	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		17947.34	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		8790.23	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		18238.96	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		25822.6	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		12705.74	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		18323.14	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		12387.97	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		17660.38	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		11168.63	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		23067.47	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		21677.04	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		18879.91	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		14028.14	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		40179.08	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		15205.48	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50		21183.61	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		21827.3	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		15995.58	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		18793.17	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		16330.52	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		20653.8	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		24717.24	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		16710.91	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		11271.97	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		16865.53	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		6251.73	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		24945.95	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		21527.82	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		11641.26	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		1442.12	nM	PubChem BioAssay data set
NPT466	Cell Line	U-937	Homo sapiens	FC	=	1.2		22766217
NPT466	Cell Line	U-937	Homo sapiens	IC50	>	50000	nM	22766217
NPT466	Cell Line	U-937	Homo sapiens	Activity	=	69	%	22766217
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-1.02	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	21.91	%	23062825
NPT992	Organism	Entamoeba histolytica	Entamoeba histolytica	IC50	=	13.81	ug/ml	10.1007/s00044-011-9767-1

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC10908 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	334
0.1-0.2	1302
0.2-0.3	5424
0.3-0.4	7672
0.4-0.5	3683
0.5-0.6	7186
0.6-0.7	4503
0.7-0.8	534
0.8-0.85	134
0.85-0.9	32
0.9-0.95	38
0.95-1	47

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC317145
1.0	High Similarity	NPC227060
1.0	High Similarity	NPC198498
1.0	High Similarity	NPC76682
1.0	High Similarity	NPC115284
1.0	High Similarity	NPC276890
1.0	High Similarity	NPC317439
1.0	High Similarity	NPC63646
0.9937	High Similarity	NPC41376
0.9937	High Similarity	NPC251580
0.9937	High Similarity	NPC129518
0.9937	High Similarity	NPC12424
0.9812	High Similarity	NPC293093
0.9691	High Similarity	NPC243454
0.9691	High Similarity	NPC475479
0.9632	High Similarity	NPC239584
0.9573	High Similarity	NPC182052
0.9573	High Similarity	NPC73492
0.9573	High Similarity	NPC222661
0.9573	High Similarity	NPC258657
0.9573	High Similarity	NPC104196
0.9573	High Similarity	NPC271013
0.9573	High Similarity	NPC15414
0.9573	High Similarity	NPC311973
0.9573	High Similarity	NPC181796
0.9573	High Similarity	NPC328155
0.9573	High Similarity	NPC279228
0.9573	High Similarity	NPC7715
0.9573	High Similarity	NPC185639
0.9573	High Similarity	NPC49075
0.9573	High Similarity	NPC223690
0.9573	High Similarity	NPC42663
0.9573	High Similarity	NPC239824
0.9573	High Similarity	NPC290582
0.9573	High Similarity	NPC217748
0.9573	High Similarity	NPC54654
0.9573	High Similarity	NPC299990
0.9573	High Similarity	NPC229373
0.9573	High Similarity	NPC285931
0.9573	High Similarity	NPC8836
0.9573	High Similarity	NPC290005
0.9573	High Similarity	NPC90998
0.9573	High Similarity	NPC251735
0.9515	High Similarity	NPC274716
0.9515	High Similarity	NPC167116
0.9515	High Similarity	NPC254441
0.9512	High Similarity	NPC286119
0.9458	High Similarity	NPC302245
0.9458	High Similarity	NPC95426
0.9458	High Similarity	NPC16357
0.9455	High Similarity	NPC30779
0.9401	High Similarity	NPC139783
0.9401	High Similarity	NPC116465
0.9401	High Similarity	NPC212237
0.9401	High Similarity	NPC65312
0.9398	High Similarity	NPC302275
0.9345	High Similarity	NPC22115
0.9345	High Similarity	NPC275680
0.9341	High Similarity	NPC249996
0.9299	High Similarity	NPC25084
0.9299	High Similarity	NPC247639
0.929	High Similarity	NPC48490
0.929	High Similarity	NPC206900
0.929	High Similarity	NPC82457
0.929	High Similarity	NPC11296
0.929	High Similarity	NPC175890
0.929	High Similarity	NPC274661
0.929	High Similarity	NPC281581
0.9277	High Similarity	NPC195538
0.9235	High Similarity	NPC475597
0.9235	High Similarity	NPC191132
0.9235	High Similarity	NPC473716
0.9235	High Similarity	NPC60295
0.9222	High Similarity	NPC476202
0.9181	High Similarity	NPC24260
0.9172	High Similarity	NPC14507
0.9172	High Similarity	NPC47077
0.9128	High Similarity	NPC256124
0.907	High Similarity	NPC478093
0.903	High Similarity	NPC10871
0.9017	High Similarity	NPC30182
0.9017	High Similarity	NPC473589
0.9017	High Similarity	NPC478091
0.9017	High Similarity	NPC478092
0.9012	High Similarity	NPC475393
0.8908	High Similarity	NPC85381
0.8902	High Similarity	NPC264850
0.8902	High Similarity	NPC268503
0.8902	High Similarity	NPC42549
0.8902	High Similarity	NPC256012
0.8902	High Similarity	NPC250846
0.8902	High Similarity	NPC318805
0.8902	High Similarity	NPC41122
0.8902	High Similarity	NPC240841
0.8902	High Similarity	NPC317272
0.8902	High Similarity	NPC13916
0.887	High Similarity	NPC475654
0.8841	High Similarity	NPC24465
0.8807	High Similarity	NPC234318
0.8795	High Similarity	NPC204908
0.8795	High Similarity	NPC83198
0.879	High Similarity	NPC210437
0.879	High Similarity	NPC476144
0.879	High Similarity	NPC106295
0.879	High Similarity	NPC51957
0.879	High Similarity	NPC16107
0.8734	High Similarity	NPC7467
0.8722	High Similarity	NPC254581
0.8642	High Similarity	NPC123323
0.8639	High Similarity	NPC190783
0.8639	High Similarity	NPC232386
0.8639	High Similarity	NPC152680
0.858	High Similarity	NPC475215
0.858	High Similarity	NPC108434
0.8535	High Similarity	NPC136860
0.8535	High Similarity	NPC128019
0.8535	High Similarity	NPC476567
0.8424	Intermediate Similarity	NPC476572
0.8415	Intermediate Similarity	NPC249797
0.8415	Intermediate Similarity	NPC295691
0.8415	Intermediate Similarity	NPC127674
0.8415	Intermediate Similarity	NPC469817
0.8415	Intermediate Similarity	NPC325871
0.8415	Intermediate Similarity	NPC276588
0.8415	Intermediate Similarity	NPC99659
0.8415	Intermediate Similarity	NPC2413
0.8415	Intermediate Similarity	NPC138487
0.8415	Intermediate Similarity	NPC278799
0.8415	Intermediate Similarity	NPC5238
0.8415	Intermediate Similarity	NPC184026
0.8415	Intermediate Similarity	NPC204828
0.8415	Intermediate Similarity	NPC216459
0.8415	Intermediate Similarity	NPC54379
0.8415	Intermediate Similarity	NPC207757
0.8415	Intermediate Similarity	NPC193949
0.8415	Intermediate Similarity	NPC110416
0.8415	Intermediate Similarity	NPC39701
0.8415	Intermediate Similarity	NPC172765
0.8415	Intermediate Similarity	NPC189266
0.8415	Intermediate Similarity	NPC41178
0.8408	Intermediate Similarity	NPC213206
0.8408	Intermediate Similarity	NPC188163
0.8408	Intermediate Similarity	NPC328750
0.8408	Intermediate Similarity	NPC474915
0.8402	Intermediate Similarity	NPC204947
0.8364	Intermediate Similarity	NPC146288
0.8363	Intermediate Similarity	NPC19520
0.8363	Intermediate Similarity	NPC149090
0.8363	Intermediate Similarity	NPC239775
0.8344	Intermediate Similarity	NPC314682
0.8333	Intermediate Similarity	NPC92541
0.8323	Intermediate Similarity	NPC230956
0.8323	Intermediate Similarity	NPC271388
0.8323	Intermediate Similarity	NPC235143
0.8323	Intermediate Similarity	NPC119649
0.8323	Intermediate Similarity	NPC205255
0.8304	Intermediate Similarity	NPC118274
0.8304	Intermediate Similarity	NPC168753
0.8303	Intermediate Similarity	NPC244112
0.8303	Intermediate Similarity	NPC187022
0.8303	Intermediate Similarity	NPC80129
0.8286	Intermediate Similarity	NPC257269
0.8286	Intermediate Similarity	NPC230276
0.8274	Intermediate Similarity	NPC80759
0.8274	Intermediate Similarity	NPC79402
0.8263	Intermediate Similarity	NPC221864
0.8263	Intermediate Similarity	NPC7393
0.8253	Intermediate Similarity	NPC234392
0.8253	Intermediate Similarity	NPC31311
0.8232	Intermediate Similarity	NPC326316
0.8232	Intermediate Similarity	NPC81733
0.8229	Intermediate Similarity	NPC119068
0.8229	Intermediate Similarity	NPC40496
0.822	Intermediate Similarity	NPC38964
0.821	Intermediate Similarity	NPC476151
0.821	Intermediate Similarity	NPC144863
0.8198	Intermediate Similarity	NPC75958
0.8171	Intermediate Similarity	NPC97221
0.8171	Intermediate Similarity	NPC151895
0.8171	Intermediate Similarity	NPC192768
0.8171	Intermediate Similarity	NPC220858
0.8171	Intermediate Similarity	NPC88249
0.8166	Intermediate Similarity	NPC60186
0.8156	Intermediate Similarity	NPC208890
0.8155	Intermediate Similarity	NPC216816
0.8148	Intermediate Similarity	NPC473934
0.8144	Intermediate Similarity	NPC180756
0.8144	Intermediate Similarity	NPC323443
0.8135	Intermediate Similarity	NPC82056
0.8129	Intermediate Similarity	NPC24264
0.8129	Intermediate Similarity	NPC476432
0.8125	Intermediate Similarity	NPC474507
0.8114	Intermediate Similarity	NPC241704
0.811	Intermediate Similarity	NPC103379
0.811	Intermediate Similarity	NPC477565
0.8103	Intermediate Similarity	NPC2314
0.8086	Intermediate Similarity	NPC185838
0.8081	Intermediate Similarity	NPC145832
0.8081	Intermediate Similarity	NPC158376
0.8081	Intermediate Similarity	NPC117188

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC10908 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	207
0.1-0.2	801
0.2-0.3	971
0.3-0.4	2052
0.4-0.5	2502
0.5-0.6	1725
0.6-0.7	755
0.7-0.8	132
0.8-0.85	7
0.85-0.9	3
0.9-0.95	0
0.95-1	6

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8252	Approved
1.0	High Similarity	NPD8251	Approved
1.0	High Similarity	NPD8099	Discontinued
0.9937	High Similarity	NPD8156	Discontinued
0.9573	High Similarity	NPD8054	Approved
0.9573	High Similarity	NPD8053	Approved
0.892	High Similarity	NPD8095	Phase 1
0.879	High Similarity	NPD4584	Approved
0.8712	High Similarity	NPD6788	Approved
0.8408	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD7298	Approved
0.8232	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.8229	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD4773	Phase 2
0.8133	Intermediate Similarity	NPD4772	Phase 2
0.8033	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD1424	Approved
0.7987	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD6071	Discontinued
0.7914	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD6030	Approved
0.7892	Intermediate Similarity	NPD6031	Approved
0.7866	Intermediate Similarity	NPD7124	Phase 2
0.7816	Intermediate Similarity	NPD3051	Approved
0.7803	Intermediate Similarity	NPD5677	Discontinued
0.7803	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7802	Intermediate Similarity	NPD7906	Approved
0.7798	Intermediate Similarity	NPD4017	Approved
0.7791	Intermediate Similarity	NPD7833	Phase 2
0.7791	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD7831	Phase 2
0.7784	Intermediate Similarity	NPD3640	Phase 3
0.7784	Intermediate Similarity	NPD3639	Approved
0.7784	Intermediate Similarity	NPD3641	Approved
0.7759	Intermediate Similarity	NPD7802	Discontinued
0.7759	Intermediate Similarity	NPD6107	Approved
0.7727	Intermediate Similarity	NPD4481	Phase 3
0.7688	Intermediate Similarity	NPD4055	Discovery
0.7674	Intermediate Similarity	NPD2563	Approved
0.7674	Intermediate Similarity	NPD2560	Approved
0.7673	Intermediate Similarity	NPD4475	Approved
0.7673	Intermediate Similarity	NPD4474	Approved
0.767	Intermediate Similarity	NPD2969	Approved
0.767	Intermediate Similarity	NPD2970	Approved
0.7665	Intermediate Similarity	NPD7447	Phase 1
0.7636	Intermediate Similarity	NPD6748	Discontinued
0.7624	Intermediate Similarity	NPD7549	Discontinued
0.761	Intermediate Similarity	NPD5718	Phase 2
0.7605	Intermediate Similarity	NPD7598	Phase 2
0.7595	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD2200	Suspended
0.7582	Intermediate Similarity	NPD7313	Approved
0.7582	Intermediate Similarity	NPD7312	Approved
0.7582	Intermediate Similarity	NPD7311	Approved
0.7582	Intermediate Similarity	NPD7310	Approved
0.7541	Intermediate Similarity	NPD7309	Approved
0.753	Intermediate Similarity	NPD7466	Approved
0.7528	Intermediate Similarity	NPD27	Approved
0.7528	Intermediate Similarity	NPD2489	Approved
0.7515	Intermediate Similarity	NPD7045	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD6996	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5005	Approved
0.75	Intermediate Similarity	NPD7212	Phase 2
0.75	Intermediate Similarity	NPD3124	Discontinued
0.75	Intermediate Similarity	NPD5313	Approved
0.75	Intermediate Similarity	NPD7213	Phase 3
0.75	Intermediate Similarity	NPD5006	Approved
0.75	Intermediate Similarity	NPD5312	Approved
0.7486	Intermediate Similarity	NPD4577	Approved
0.7486	Intermediate Similarity	NPD4578	Approved
0.7485	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD4663	Approved
0.7456	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD4675	Approved
0.7442	Intermediate Similarity	NPD4678	Approved
0.7391	Intermediate Similarity	NPD2968	Approved
0.7391	Intermediate Similarity	NPD2971	Approved
0.7384	Intermediate Similarity	NPD4005	Discontinued
0.7381	Intermediate Similarity	NPD5241	Discontinued
0.7378	Intermediate Similarity	NPD6895	Approved
0.7378	Intermediate Similarity	NPD6111	Discontinued
0.7378	Intermediate Similarity	NPD6896	Approved
0.7337	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD4581	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD4010	Discontinued
0.7318	Intermediate Similarity	NPD4166	Phase 2
0.7314	Intermediate Similarity	NPD4585	Approved
0.7292	Intermediate Similarity	NPD4420	Approved
0.7288	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.724	Intermediate Similarity	NPD2973	Approved
0.724	Intermediate Similarity	NPD2975	Approved
0.724	Intermediate Similarity	NPD2974	Approved
0.7238	Intermediate Similarity	NPD2898	Approved
0.7234	Intermediate Similarity	NPD7291	Discontinued
0.7219	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD5773	Approved
0.7216	Intermediate Similarity	NPD5772	Approved
0.7209	Intermediate Similarity	NPD3647	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD2420	Approved
0.7193	Intermediate Similarity	NPD2421	Approved
0.7178	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD2122	Discontinued
0.7168	Intermediate Similarity	NPD5976	Discontinued
0.7166	Intermediate Similarity	NPD6851	Approved
0.7166	Intermediate Similarity	NPD6853	Approved
0.716	Intermediate Similarity	NPD5177	Phase 3
0.7159	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD4123	Phase 3
0.7151	Intermediate Similarity	NPD7132	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6297	Approved
0.7128	Intermediate Similarity	NPD4580	Approved
0.7125	Intermediate Similarity	NPD7258	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD5089	Approved
0.7102	Intermediate Similarity	NPD7110	Phase 1
0.7102	Intermediate Similarity	NPD5090	Approved
0.7102	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD6072	Discontinued
0.7092	Intermediate Similarity	NPD2494	Approved
0.7092	Intermediate Similarity	NPD3452	Approved
0.7092	Intermediate Similarity	NPD3450	Approved
0.7092	Intermediate Similarity	NPD2493	Approved
0.7091	Intermediate Similarity	NPD3109	Approved
0.7091	Intermediate Similarity	NPD3110	Approved
0.7088	Intermediate Similarity	NPD5242	Approved
0.7074	Intermediate Similarity	NPD6618	Phase 2
0.7068	Intermediate Similarity	NPD2490	Approved
0.7068	Intermediate Similarity	NPD2488	Approved
0.7062	Intermediate Similarity	NPD3384	Approved
0.7062	Intermediate Similarity	NPD5720	Discontinued
0.7062	Intermediate Similarity	NPD3383	Approved
0.7062	Intermediate Similarity	NPD3382	Approved
0.7059	Intermediate Similarity	NPD4236	Phase 3
0.7059	Intermediate Similarity	NPD4237	Approved
0.7059	Intermediate Similarity	NPD4162	Approved
0.7041	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD3845	Phase 1
0.7029	Intermediate Similarity	NPD4210	Discontinued
0.7022	Intermediate Similarity	NPD7046	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD6997	Phase 2
0.7018	Intermediate Similarity	NPD3977	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD5938	Phase 3
0.7011	Intermediate Similarity	NPD6090	Discontinued
0.6995	Remote Similarity	NPD6687	Approved
0.6995	Remote Similarity	NPD6688	Approved
0.6994	Remote Similarity	NPD5297	Approved
0.6994	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD6523	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD4582	Approved
0.6985	Remote Similarity	NPD4583	Approved
0.6984	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD5978	Approved
0.6983	Remote Similarity	NPD5977	Approved
0.6977	Remote Similarity	NPD5160	Discontinued
0.6977	Remote Similarity	NPD3692	Discontinued
0.6976	Remote Similarity	NPD7047	Phase 3
0.6975	Remote Similarity	NPD4098	Discontinued
0.6973	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD4908	Phase 1
0.6937	Remote Similarity	NPD8153	Approved
0.6937	Remote Similarity	NPD8152	Approved
0.6936	Remote Similarity	NPD6666	Approved
0.6936	Remote Similarity	NPD6667	Approved
0.6935	Remote Similarity	NPD42	Phase 2
0.6935	Remote Similarity	NPD6042	Phase 2
0.6935	Remote Similarity	NPD4004	Approved
0.6935	Remote Similarity	NPD4002	Approved
0.6933	Remote Similarity	NPD7905	Discontinued
0.6927	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5754	Discontinued
0.6919	Remote Similarity	NPD3489	Phase 3
0.691	Remote Similarity	NPD6386	Approved
0.691	Remote Similarity	NPD6385	Approved
0.6907	Remote Similarity	NPD7125	Discontinued
0.6906	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD6357	Discontinued
0.6891	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD7034	Discontinued
0.6886	Remote Similarity	NPD2238	Phase 2
0.6884	Remote Similarity	NPD7590	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD2677	Approved
0.6867	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.686	Remote Similarity	NPD44	Approved
0.686	Remote Similarity	NPD3060	Approved
0.686	Remote Similarity	NPD6364	Approved
0.6859	Remote Similarity	NPD5087	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD6876	Approved
0.6854	Remote Similarity	NPD6875	Approved
0.6848	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3656	Approved

Structure

CID10908 OpenBabel06191715342D 46 52 0 0 1 0 0 0 0 0999 V2000 2.3291 -4.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 -0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -4.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -4.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -4.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -4.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -3.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -2.7211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9418 -0.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3113 -3.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -0.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -4.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 1.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 0.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -3.5961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 10 1 0 0 0 0 7 23 2 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 25 2 0 0 0 0 20 32 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 34 1 0 0 0 0 25 28 1 0 0 0 0 26 36 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 17 1 6 0 0 0 29 39 1 0 0 0 0 30 18 1 6 0 0 0 30 36 1 0 0 0 0 30 40 1 0 0 0 0 31 33 2 0 0 0 0 31 41 1 0 0 0 0 32 34 2 0 0 0 0 32 42 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 37 2 0 0 0 0 35 43 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 46 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5351212
ChEMBL	CHEMBL504757
ZINC

Physicochemical Properties

Molecular Weight:	622.30
ALogP:	0.274
MLogP:	4.76
XLogP:	6.098
# Rotatable Bonds:	10
Polar Surface Area:	61.86
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	46

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