NPASS Natural Product

Natural Product: NPC66678

Natural Product ID:	NPC66678
Common Name:	3-Desmethylcolchicin
IUPAC Name:	N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Synonyms:	3-Desmethylcolchicin
Molecular Formula:	C21H23NO6
Standard InCHIKey:	JRRUSQGIRBEMRN-HNNXBMFYSA-N
Standard InCHI:	InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
Canonical SMILES:	COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)O)OC)N=C(O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO13973	Centaurea behen	Species	Asteraceae	Eukaryota		UNPD*
NPO24146	Colchicum brachyphyllum	Species	Colchicaceae	Eukaryota	Jordanian	PMID[15730238]
NPO19531	Chamaecytisus prolifer	Species	Fabaceae	Eukaryota		UNPD*
NPO11746	Delphinium consolida	Species	Ranunculaceae	Eukaryota		UNPD*
NPO17754	Coscoroba coscoroba	Species	Anatidae	Eukaryota		UNPD*
NPO16993	Pinus roxburghii	Species	Pinaceae	Eukaryota		UNPD*
NPO5913	Cneorum tricoccon	Species	Rutaceae	Eukaryota		UNPD*
NPO29706	Lilii bulbus	NA	NA	NA		TCMSP*
NPO22316	Mycena pura	Species	Tricholomataceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
EC50	3
GI50	58
IC50	1
MIC	4
Others	1
Potency	1

Activity Type	# Activity
Cell Line	62
Individual Protein	1
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	Potency	=	3.6	uM/kg	7265112
NPT3597	Individual Protein	Tubulin beta chain	Bos taurus	IC50	=	2900	nM	2299625
NPT83	Cell Line	MCF7	Homo sapiens	EC50	=	180	nM	15730238
NPT397	Cell Line	NCI-H460	Homo sapiens	EC50	=	510	nM	15730238
NPT395	Cell Line	SF-268	Homo sapiens	EC50	=	280	nM	15730238
NPT140	Organism	Artemia	Artemia	LC50	=	74.6	ug/ml	15730238
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	500	ug/ml	15730238
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	>	500	ug/ml	15730238
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	>	500	ug/ml	15730238
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	500	ug/ml	15730238
NPT368	Cell Line	SN12C	Homo sapiens	GI50		239.33	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		137.09	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		5834.45	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		31.19	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		31.19	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		47.21	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		31.19	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		34.59	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		140.93	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		31.19	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		32.51	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		85.51	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		219.79	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		90.36	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		6966.27	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		311888.96	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		118.3	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		33.27	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		191.43	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		59.57	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		81.1	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		43.85	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		69.82	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50		41.5	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		32.51	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		157.4	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		379.31	nM	PubChem BioAssay data set
NPT168	Cell Line	P388	Mus musculus	GI50		31.19	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		89.74	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		43.75	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		835.6	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		63.97	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		119.4	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		4852.89	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		355.63	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		61.8	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		87.3	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		60.12	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		31.19	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		32.51	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		177.01	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		92.04	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		77.62	nM	PubChem BioAssay data set
NPT552	Cell Line	P388/ADR	Mus musculus	GI50		9527.96	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		95.72	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		162.93	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		82.41	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		4456.56	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		31.19	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		32.51	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		123.59	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		89.54	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		32.51	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		106.66	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		84.33	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		84.14	nM	PubChem BioAssay data set
NPT738	Cell Line	SN12K1	Homo sapiens	GI50		31.19	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		19230.92	nM	PubChem BioAssay data set

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 NPC66678 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	172
0.1-0.2	1090
0.2-0.3	3431
0.3-0.4	9290
0.4-0.5	3475
0.5-0.6	4673
0.6-0.7	7692
0.7-0.8	1051
0.8-0.85	2
0.85-0.9	3
0.9-0.95	6
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC202839
0.9664	High Similarity	NPC226941
0.9664	High Similarity	NPC14005
0.9664	High Similarity	NPC108957
0.9404	High Similarity	NPC44642
0.9236	High Similarity	NPC53146
0.9236	High Similarity	NPC286790
0.9236	High Similarity	NPC188120
0.9231	High Similarity	NPC189782
0.902	High Similarity	NPC218575
0.8875	High Similarity	NPC3906
0.879	High Similarity	NPC190931
0.8679	High Similarity	NPC329837
0.8013	Intermediate Similarity	NPC144284
0.8	Intermediate Similarity	NPC296898
0.7917	Intermediate Similarity	NPC3375
0.7917	Intermediate Similarity	NPC255607
0.7895	Intermediate Similarity	NPC231371
0.7857	Intermediate Similarity	NPC32778
0.7853	Intermediate Similarity	NPC127402
0.7844	Intermediate Similarity	NPC226428
0.7811	Intermediate Similarity	NPC24465
0.7778	Intermediate Similarity	NPC204908
0.7778	Intermediate Similarity	NPC126836
0.7778	Intermediate Similarity	NPC83198
0.7765	Intermediate Similarity	NPC13916
0.7765	Intermediate Similarity	NPC264850
0.7758	Intermediate Similarity	NPC475557
0.7711	Intermediate Similarity	NPC107602
0.7697	Intermediate Similarity	NPC153990
0.7674	Intermediate Similarity	NPC182257
0.7667	Intermediate Similarity	NPC238810
0.7661	Intermediate Similarity	NPC68328
0.7654	Intermediate Similarity	NPC476841
0.7654	Intermediate Similarity	NPC476843
0.7644	Intermediate Similarity	NPC232386
0.7644	Intermediate Similarity	NPC152680
0.7644	Intermediate Similarity	NPC190783
0.7628	Intermediate Similarity	NPC218530
0.7613	Intermediate Similarity	NPC93882
0.7613	Intermediate Similarity	NPC214869
0.7613	Intermediate Similarity	NPC130595
0.7593	Intermediate Similarity	NPC16353
0.759	Intermediate Similarity	NPC275027
0.7586	Intermediate Similarity	NPC239775
0.7582	Intermediate Similarity	NPC169474
0.7582	Intermediate Similarity	NPC282000
0.7582	Intermediate Similarity	NPC293054
0.7582	Intermediate Similarity	NPC82679
0.7582	Intermediate Similarity	NPC124452
0.7582	Intermediate Similarity	NPC159968
0.7582	Intermediate Similarity	NPC246620
0.7582	Intermediate Similarity	NPC236791
0.7582	Intermediate Similarity	NPC74817
0.7582	Intermediate Similarity	NPC324112
0.758	Intermediate Similarity	NPC289258
0.758	Intermediate Similarity	NPC125649
0.758	Intermediate Similarity	NPC188378
0.758	Intermediate Similarity	NPC555
0.758	Intermediate Similarity	NPC56764
0.758	Intermediate Similarity	NPC276026
0.758	Intermediate Similarity	NPC469659
0.758	Intermediate Similarity	NPC7515
0.758	Intermediate Similarity	NPC206737
0.758	Intermediate Similarity	NPC209199
0.7564	Intermediate Similarity	NPC6854
0.7564	Intermediate Similarity	NPC313737
0.7564	Intermediate Similarity	NPC285078
0.7561	Intermediate Similarity	NPC178129
0.7548	Intermediate Similarity	NPC114102
0.7547	Intermediate Similarity	NPC299583
0.7546	Intermediate Similarity	NPC474982
0.7532	Intermediate Similarity	NPC69029
0.7532	Intermediate Similarity	NPC158142
0.7532	Intermediate Similarity	NPC294884
0.7532	Intermediate Similarity	NPC154866
0.7532	Intermediate Similarity	NPC28765
0.7532	Intermediate Similarity	NPC200557
0.7532	Intermediate Similarity	NPC240279
0.7532	Intermediate Similarity	NPC55239
0.7532	Intermediate Similarity	NPC313081
0.7532	Intermediate Similarity	NPC10314
0.7532	Intermediate Similarity	NPC214853
0.7532	Intermediate Similarity	NPC108198
0.7532	Intermediate Similarity	NPC180602
0.7516	Intermediate Similarity	NPC76451
0.7516	Intermediate Similarity	NPC18924
0.7516	Intermediate Similarity	NPC28730
0.7516	Intermediate Similarity	NPC44748
0.7516	Intermediate Similarity	NPC223136
0.7516	Intermediate Similarity	NPC78974
0.7516	Intermediate Similarity	NPC214406
0.7516	Intermediate Similarity	NPC103823
0.7515	Intermediate Similarity	NPC77598
0.7515	Intermediate Similarity	NPC195766
0.7515	Intermediate Similarity	NPC206736
0.75	Intermediate Similarity	NPC15543
0.75	Intermediate Similarity	NPC469907
0.7485	Intermediate Similarity	NPC5462
0.7485	Intermediate Similarity	NPC477410
0.7484	Intermediate Similarity	NPC14600
0.7484	Intermediate Similarity	NPC52029
0.7484	Intermediate Similarity	NPC41473
0.7484	Intermediate Similarity	NPC143139
0.7484	Intermediate Similarity	NPC312770
0.7484	Intermediate Similarity	NPC204848
0.7484	Intermediate Similarity	NPC160607
0.7484	Intermediate Similarity	NPC35961
0.7484	Intermediate Similarity	NPC195749
0.7484	Intermediate Similarity	NPC133025
0.7484	Intermediate Similarity	NPC202846
0.747	Intermediate Similarity	NPC474347
0.747	Intermediate Similarity	NPC474393
0.7468	Intermediate Similarity	NPC266555
0.7468	Intermediate Similarity	NPC127587
0.7468	Intermediate Similarity	NPC252131
0.7468	Intermediate Similarity	NPC291847
0.7452	Intermediate Similarity	NPC14224
0.7452	Intermediate Similarity	NPC161958
0.7452	Intermediate Similarity	NPC6451
0.7451	Intermediate Similarity	NPC251855
0.7451	Intermediate Similarity	NPC234400
0.7451	Intermediate Similarity	NPC472093
0.7451	Intermediate Similarity	NPC298757
0.7451	Intermediate Similarity	NPC57490
0.7451	Intermediate Similarity	NPC17943
0.7451	Intermediate Similarity	NPC299584
0.7451	Intermediate Similarity	NPC265483
0.7451	Intermediate Similarity	NPC117214
0.7451	Intermediate Similarity	NPC475169
0.7451	Intermediate Similarity	NPC203133
0.7451	Intermediate Similarity	NPC221077
0.7451	Intermediate Similarity	NPC300326
0.7451	Intermediate Similarity	NPC105925
0.7451	Intermediate Similarity	NPC116907
0.7451	Intermediate Similarity	NPC58279
0.7451	Intermediate Similarity	NPC271985
0.7451	Intermediate Similarity	NPC60885
0.7451	Intermediate Similarity	NPC82483
0.7451	Intermediate Similarity	NPC233410
0.7451	Intermediate Similarity	NPC208950
0.7451	Intermediate Similarity	NPC193544
0.7443	Intermediate Similarity	NPC289743
0.7443	Intermediate Similarity	NPC110374
0.744	Intermediate Similarity	NPC272566
0.7439	Intermediate Similarity	NPC207732
0.7438	Intermediate Similarity	NPC156948
0.7438	Intermediate Similarity	NPC46277
0.7438	Intermediate Similarity	NPC3072
0.7438	Intermediate Similarity	NPC22902
0.7438	Intermediate Similarity	NPC105493
0.7438	Intermediate Similarity	NPC301765
0.7438	Intermediate Similarity	NPC56329
0.7438	Intermediate Similarity	NPC86605
0.7438	Intermediate Similarity	NPC242715
0.7436	Intermediate Similarity	NPC299221
0.7436	Intermediate Similarity	NPC311680
0.7436	Intermediate Similarity	NPC234488
0.7436	Intermediate Similarity	NPC308885
0.7436	Intermediate Similarity	NPC255550
0.7436	Intermediate Similarity	NPC51840
0.7432	Intermediate Similarity	NPC318805
0.7432	Intermediate Similarity	NPC41122
0.7429	Intermediate Similarity	NPC118274
0.7429	Intermediate Similarity	NPC168753
0.7425	Intermediate Similarity	NPC241636
0.7425	Intermediate Similarity	NPC177830
0.7425	Intermediate Similarity	NPC470916
0.7425	Intermediate Similarity	NPC85747
0.7425	Intermediate Similarity	NPC8337
0.7423	Intermediate Similarity	NPC6568
0.7421	Intermediate Similarity	NPC241241
0.7419	Intermediate Similarity	NPC109275
0.7419	Intermediate Similarity	NPC155838
0.7417	Intermediate Similarity	NPC49341
0.7412	Intermediate Similarity	NPC234485
0.7407	Intermediate Similarity	NPC19158
0.7403	Intermediate Similarity	NPC112596
0.7403	Intermediate Similarity	NPC223953
0.7394	Intermediate Similarity	NPC474799
0.7394	Intermediate Similarity	NPC157133
0.7391	Intermediate Similarity	NPC243996
0.7391	Intermediate Similarity	NPC114171
0.7391	Intermediate Similarity	NPC132804
0.7391	Intermediate Similarity	NPC230124
0.7391	Intermediate Similarity	NPC477838
0.7391	Intermediate Similarity	NPC79622
0.7391	Intermediate Similarity	NPC471183
0.7391	Intermediate Similarity	NPC6300
0.7391	Intermediate Similarity	NPC212942
0.7391	Intermediate Similarity	NPC220344
0.7391	Intermediate Similarity	NPC477837
0.7391	Intermediate Similarity	NPC29868
0.7391	Intermediate Similarity	NPC275061
0.7391	Intermediate Similarity	NPC184613
0.7389	Intermediate Similarity	NPC12275
0.7389	Intermediate Similarity	NPC45715
0.7389	Intermediate Similarity	NPC232275
0.7389	Intermediate Similarity	NPC474356
0.7386	Intermediate Similarity	NPC183446

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC66678 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	158
0.1-0.2	706
0.2-0.3	1228
0.3-0.4	2615
0.4-0.5	2357
0.5-0.6	1416
0.6-0.7	648
0.7-0.8	26
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9664	High Similarity	NPD5089	Approved
0.9664	High Similarity	NPD5090	Approved
0.879	High Similarity	NPD4585	Approved
0.8266	Intermediate Similarity	NPD6843	Phase 3
0.8266	Intermediate Similarity	NPD6841	Approved
0.8266	Intermediate Similarity	NPD6842	Approved
0.8061	Intermediate Similarity	NPD4055	Discovery
0.7853	Intermediate Similarity	NPD4005	Discontinued
0.7613	Intermediate Similarity	NPD2674	Phase 3
0.7529	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD4357	Discontinued
0.7436	Intermediate Similarity	NPD3145	Approved
0.7436	Intermediate Similarity	NPD3144	Approved
0.7371	Intermediate Similarity	NPD2898	Approved
0.7333	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD2219	Phase 1
0.7293	Intermediate Similarity	NPD8053	Approved
0.7293	Intermediate Similarity	NPD8054	Approved
0.7261	Intermediate Similarity	NPD3027	Phase 3
0.7176	Intermediate Similarity	NPD4675	Approved
0.7176	Intermediate Similarity	NPD4678	Approved
0.7168	Intermediate Similarity	NPD3882	Suspended
0.7143	Intermediate Similarity	NPD7526	Approved
0.7143	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD52	Approved
0.7099	Intermediate Similarity	NPD6111	Discontinued
0.7044	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD2161	Phase 2
0.7011	Intermediate Similarity	NPD2563	Approved
0.7011	Intermediate Similarity	NPD2560	Approved
0.7006	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.697	Remote Similarity	NPD1375	Discontinued
0.6964	Remote Similarity	NPD7124	Phase 2
0.6954	Remote Similarity	NPD5772	Approved
0.6954	Remote Similarity	NPD5773	Approved
0.6949	Remote Similarity	NPD4666	Phase 3
0.6946	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD3450	Approved
0.6943	Remote Similarity	NPD3452	Approved
0.6943	Remote Similarity	NPD2493	Approved
0.6943	Remote Similarity	NPD2494	Approved
0.6933	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5297	Approved
0.6919	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD2488	Approved
0.6915	Remote Similarity	NPD2490	Approved
0.6914	Remote Similarity	NPD1613	Approved
0.6914	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD8251	Approved
0.6906	Remote Similarity	NPD8099	Discontinued
0.6906	Remote Similarity	NPD8252	Approved
0.6905	Remote Similarity	NPD5241	Discontinued
0.6902	Remote Similarity	NPD7549	Discontinued
0.6898	Remote Similarity	NPD7906	Approved
0.6897	Remote Similarity	NPD1934	Approved
0.6893	Remote Similarity	NPD5709	Phase 3
0.6889	Remote Similarity	NPD27	Approved
0.6889	Remote Similarity	NPD2489	Approved
0.6882	Remote Similarity	NPD4123	Phase 3
0.6882	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD4739	Approved
0.6882	Remote Similarity	NPD4584	Approved
0.6879	Remote Similarity	NPD1669	Approved
0.6868	Remote Similarity	NPD8156	Discontinued
0.6867	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD2801	Approved
0.6853	Remote Similarity	NPD7263	Phase 2
0.6848	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD6331	Phase 2
0.6839	Remote Similarity	NPD6072	Discontinued
0.6837	Remote Similarity	NPD4583	Approved
0.6837	Remote Similarity	NPD4582	Approved
0.6833	Remote Similarity	NPD2970	Approved
0.6833	Remote Similarity	NPD2969	Approved
0.6829	Remote Similarity	NPD2157	Approved
0.6826	Remote Similarity	NPD7153	Discontinued
0.6813	Remote Similarity	NPD1712	Approved
0.681	Remote Similarity	NPD4060	Phase 1
0.681	Remote Similarity	NPD2238	Phase 2
0.6802	Remote Similarity	NPD3639	Approved
0.6802	Remote Similarity	NPD3641	Approved
0.6802	Remote Similarity	NPD3640	Phase 3
0.68	Remote Similarity	NPD228	Approved
0.6796	Remote Similarity	NPD6166	Phase 2
0.6796	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.679	Remote Similarity	NPD5109	Approved
0.679	Remote Similarity	NPD5111	Phase 2
0.679	Remote Similarity	NPD5110	Phase 2
0.6786	Remote Similarity	NPD3060	Approved
0.6786	Remote Similarity	NPD4237	Approved
0.6786	Remote Similarity	NPD4004	Approved
0.6786	Remote Similarity	NPD4002	Approved
0.6786	Remote Similarity	NPD4236	Phase 3
0.678	Remote Similarity	NPD6788	Approved
0.6778	Remote Similarity	NPD4010	Discontinued
0.6778	Remote Similarity	NPD6071	Discontinued
0.6778	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD3051	Approved
0.6774	Remote Similarity	NPD7312	Approved
0.6774	Remote Similarity	NPD7310	Approved
0.6774	Remote Similarity	NPD4577	Approved
0.6774	Remote Similarity	NPD4578	Approved
0.6774	Remote Similarity	NPD7311	Approved
0.6774	Remote Similarity	NPD7313	Approved
0.6772	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD7827	Phase 1
0.6763	Remote Similarity	NPD1653	Approved
0.6761	Remote Similarity	NPD2978	Approved
0.6761	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD2977	Approved
0.676	Remote Similarity	NPD6746	Phase 2
0.676	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD4663	Approved
0.6753	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD839	Approved
0.6748	Remote Similarity	NPD840	Approved
0.6744	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD1512	Approved
0.674	Remote Similarity	NPD5242	Approved
0.6738	Remote Similarity	NPD7309	Approved
0.6736	Remote Similarity	NPD2975	Approved
0.6736	Remote Similarity	NPD2973	Approved
0.6736	Remote Similarity	NPD2974	Approved
0.6728	Remote Similarity	NPD1024	Discontinued
0.6723	Remote Similarity	NPD3817	Phase 2
0.6721	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD3018	Phase 2
0.6706	Remote Similarity	NPD302	Approved
0.6704	Remote Similarity	NPD6234	Discontinued
0.6703	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD1048	Approved
0.6686	Remote Similarity	NPD1424	Approved
0.6685	Remote Similarity	NPD6232	Discontinued
0.6685	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD7315	Approved
0.6667	Remote Similarity	NPD7907	Approved
0.6667	Remote Similarity	NPD3686	Approved
0.6667	Remote Similarity	NPD7473	Discontinued
0.6667	Remote Similarity	NPD3687	Approved
0.6667	Remote Similarity	NPD1465	Phase 2
0.665	Remote Similarity	NPD3057	Approved
0.6648	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD4772	Phase 2
0.6648	Remote Similarity	NPD4773	Phase 2
0.6647	Remote Similarity	NPD1349	Approved
0.6647	Remote Similarity	NPD1351	Approved
0.6647	Remote Similarity	NPD1350	Approved
0.6633	Remote Similarity	NPD4580	Approved
0.6629	Remote Similarity	NPD824	Approved
0.6629	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD3455	Phase 2
0.6628	Remote Similarity	NPD1511	Approved
0.6627	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD2922	Phase 1
0.6624	Remote Similarity	NPD4626	Approved
0.6615	Remote Similarity	NPD7296	Approved
0.6612	Remote Similarity	NPD4481	Phase 3
0.661	Remote Similarity	NPD37	Approved
0.6609	Remote Similarity	NPD2122	Discontinued
0.6608	Remote Similarity	NPD2677	Approved
0.6608	Remote Similarity	NPD3692	Discontinued
0.6606	Remote Similarity	NPD1558	Phase 1
0.6604	Remote Similarity	NPD2230	Approved
0.6604	Remote Similarity	NPD2233	Approved
0.6604	Remote Similarity	NPD2232	Approved
0.6596	Remote Similarity	NPD2968	Approved
0.6596	Remote Similarity	NPD2971	Approved
0.6595	Remote Similarity	NPD6042	Phase 2
0.6595	Remote Similarity	NPD42	Phase 2
0.659	Remote Similarity	NPD7447	Phase 1
0.659	Remote Similarity	NPD3536	Discontinued
0.659	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD5177	Phase 3
0.6588	Remote Similarity	NPD2654	Approved
0.6578	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6576	Remote Similarity	NPD3489	Phase 3
0.6573	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.657	Remote Similarity	NPD6667	Approved
0.657	Remote Similarity	NPD6666	Approved
0.6566	Remote Similarity	NPD3448	Approved
0.6566	Remote Similarity	NPD230	Phase 1
0.6566	Remote Similarity	NPD3533	Approved
0.6566	Remote Similarity	NPD2491	Approved
0.6566	Remote Similarity	NPD2972	Approved
0.6564	Remote Similarity	NPD596	Approved
0.6564	Remote Similarity	NPD600	Approved
0.6564	Remote Similarity	NPD4908	Phase 1
0.6562	Remote Similarity	NPD9622	Approved
0.6562	Remote Similarity	NPD2983	Phase 2
0.6562	Remote Similarity	NPD2982	Phase 2
0.6562	Remote Similarity	NPD4749	Approved
0.6556	Remote Similarity	NPD7075	Discontinued
0.6554	Remote Similarity	NPD6386	Approved

Structure

CID66678 OpenBabel06191715402D 28 30 0 0 1 0 0 0 0 0999 V2000 -2.6623 -3.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4942 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 -4.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -3.1472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0225 -2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 -1.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -4.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -4.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 -2.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 -0.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 22 2 3 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 6 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	299664
ChEMBL	CHEMBL1081
ZINC

Physicochemical Properties

Molecular Weight:	385.15
ALogP:	-0.8806
MLogP:	3
XLogP:	0.944
# Rotatable Bonds:	10
Polar Surface Area:	97.58
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	28

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