NPASS Natural Product

Natural Product: NPC149471

Natural Product ID:	NPC149471
Common Name:	Nitidine Chloride
IUPAC Name:	2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride
Synonyms:	NSC-146397
Molecular Formula:	C21H18NO4.ClH
Standard InCHIKey:	QLDAACVSUMUMOR-UHFFFAOYSA-M
Standard InCHI:	InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
Canonical SMILES:	COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1.[Cl-]
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
EC50	1
ED50	1
GI50	70
IC50	15
Others	21

Activity Type	# Activity
Cell Line	76
Individual Protein	2
Organism	19
Others	11

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	=	125	nM	15743190
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	400	nM	15808457
NPT26	Individual Protein	Reverse transcriptase	Human immunodeficiency virus 1	IC50	<	50	ug/ml	1710653
NPT26	Individual Protein	Reverse transcriptase	Human immunodeficiency virus 1	IC50	=	49	ug/ml	1710653
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	14000	nM	11430019
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	Activity	=	5000	ug/ml	15270571
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	IC50	=	200	ug/ml	15270571
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	5000	ug/ml	15270571
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	300	ug/ml	15270571
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	Activity	>	5000	ug/ml	15270571
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IC50	=	1000	ug/ml	15270571
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	Activity	>	5000	ug/ml	15270571
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	IC50	=	3000	ug/ml	15270571
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	200	ug/ml	15270571
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	20	ug/ml	15270571
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Activity	=	300	ug/ml	15270571
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Activity	=	80	ug/ml	15270571
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	3000	ug/ml	15270571
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IC50	=	300	ug/ml	15270571
NPT21	Organism	Aspergillus niger	Aspergillus niger	Activity	>	5000	ug/ml	15270571
NPT21	Organism	Aspergillus niger	Aspergillus niger	IC50	=	3000	ug/ml	15270571
NPT2	Others	Unspecified		Activity	=	116	%	2413172
NPT2	Others	Unspecified		Activity	=	1	%	2413172
NPT2	Others	Unspecified		Activity	=	11	%	2413172
NPT2	Others	Unspecified		Activity	=	102	%	2413172
NPT2	Others	Unspecified		Activity	=	85	%	2413172
NPT2	Others	Unspecified		Activity	=	88	%	2413172
NPT2	Others	Unspecified		Activity	=	5	%	2413172
NPT2	Others	Unspecified		Activity	=	2	%	2413172
NPT91	Cell Line	KB	Homo sapiens	ED50	=	4.3	ug/ml	7130986
NPT2	Others	Unspecified		Inhibition	=	50	%	88001
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	0.05	ug/ml	10395504
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	2750	nM	21435753
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		63973.48	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50		446.68	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		71944.9	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		1071.52	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		61376.2	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		2065.38	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		4246.2	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		2523.48	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		1778.28	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		14521.12	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		5272.3	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		1091.44	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		4508.17	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		2238.72	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		411.15	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		2177.71	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		26977.39	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		370.68	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		1241.65	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		1807.17	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		744.73	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		698.23	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		2624.22	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		29308.93	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		839.46	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		1270.57	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		1135.01	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		240.44	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		2070.14	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50		2660.73	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		17060.82	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		3515.6	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		2060.63	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		3971.92	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		3451.44	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		6501.3	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		608.14	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		2679.17	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		180.3	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		2070.14	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		219.79	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		5956.62	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		126.18	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		2333.46	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		1698.24	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		1135.01	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		877	nM	PubChem BioAssay data set
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		1399.59	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		1238.8	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		1733.8	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		1247.38	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		2371.37	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		5929.25	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		1030.39	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		2488.86	nM	PubChem BioAssay data set
NPT577	Cell Line	RXF 631	Homo sapiens	GI50		19769.7	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		2904.02	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		26121.61	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		3372.87	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		14859.36	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		751.62	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		3605.79	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		1563.15	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		9375.62	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		12387.97	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		1659.59	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		19498.45	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	4420	nM	26026362
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	3520	nM	26026362
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3410	nM	26026362

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 NPC149471 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	495
0.1-0.2	2036
0.2-0.3	9069
0.3-0.4	4187
0.4-0.5	10119
0.5-0.6	3228
0.6-0.7	1431
0.7-0.8	270
0.8-0.85	27
0.85-0.9	12
0.9-0.95	9
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC271215
0.9841	High Similarity	NPC188420
0.9793	High Similarity	NPC100079
0.9793	High Similarity	NPC23614
0.9641	High Similarity	NPC46451
0.9637	High Similarity	NPC235076
0.949	High Similarity	NPC204446
0.93	High Similarity	NPC118121
0.9175	High Similarity	NPC313189
0.9137	High Similarity	NPC251160
0.9062	High Similarity	NPC477019
0.9062	High Similarity	NPC234197
0.904	High Similarity	NPC202768
0.904	High Similarity	NPC296482
0.904	High Similarity	NPC53069
0.898	High Similarity	NPC135549
0.885	High Similarity	NPC96405
0.885	High Similarity	NPC171409
0.8821	High Similarity	NPC31930
0.8814	High Similarity	NPC4071
0.8814	High Similarity	NPC476582
0.8814	High Similarity	NPC476578
0.8698	High Similarity	NPC195268
0.8698	High Similarity	NPC133140
0.8687	High Similarity	NPC36229
0.8687	High Similarity	NPC476581
0.8687	High Similarity	NPC16452
0.8473	Intermediate Similarity	NPC290689
0.8466	Intermediate Similarity	NPC287588
0.839	Intermediate Similarity	NPC202605
0.839	Intermediate Similarity	NPC112206
0.8372	Intermediate Similarity	NPC22481
0.8333	Intermediate Similarity	NPC179704
0.8318	Intermediate Similarity	NPC278525
0.8295	Intermediate Similarity	NPC108342
0.8257	Intermediate Similarity	NPC182907
0.8257	Intermediate Similarity	NPC189903
0.8252	Intermediate Similarity	NPC208284
0.8249	Intermediate Similarity	NPC253675
0.8247	Intermediate Similarity	NPC204385
0.8229	Intermediate Similarity	NPC206201
0.8219	Intermediate Similarity	NPC166722
0.8208	Intermediate Similarity	NPC122463
0.8113	Intermediate Similarity	NPC174049
0.8103	Intermediate Similarity	NPC249405
0.8063	Intermediate Similarity	NPC210296
0.8037	Intermediate Similarity	NPC210434
0.8036	Intermediate Similarity	NPC124313
0.803	Intermediate Similarity	NPC474904
0.803	Intermediate Similarity	NPC312531
0.8029	Intermediate Similarity	NPC470020
0.8027	Intermediate Similarity	NPC84164
0.8027	Intermediate Similarity	NPC207283
0.8	Intermediate Similarity	NPC302001
0.7982	Intermediate Similarity	NPC24019
0.7969	Intermediate Similarity	NPC312872
0.7915	Intermediate Similarity	NPC236668
0.7915	Intermediate Similarity	NPC266931
0.7887	Intermediate Similarity	NPC473513
0.7883	Intermediate Similarity	NPC295228
0.7877	Intermediate Similarity	NPC146976
0.786	Intermediate Similarity	NPC183537
0.7843	Intermediate Similarity	NPC23080
0.7843	Intermediate Similarity	NPC193906
0.7833	Intermediate Similarity	NPC162653
0.783	Intermediate Similarity	NPC162530
0.7805	Intermediate Similarity	NPC212163
0.7805	Intermediate Similarity	NPC287437
0.7795	Intermediate Similarity	NPC285941
0.7793	Intermediate Similarity	NPC96584
0.7793	Intermediate Similarity	NPC255800
0.7788	Intermediate Similarity	NPC285558
0.7783	Intermediate Similarity	NPC77878
0.7773	Intermediate Similarity	NPC270515
0.7767	Intermediate Similarity	NPC173080
0.7758	Intermediate Similarity	NPC90875
0.7749	Intermediate Similarity	NPC24954
0.7748	Intermediate Similarity	NPC233334
0.7743	Intermediate Similarity	NPC217554
0.7729	Intermediate Similarity	NPC295676
0.7719	Intermediate Similarity	NPC284141
0.7703	Intermediate Similarity	NPC476999
0.7703	Intermediate Similarity	NPC201508
0.7692	Intermediate Similarity	NPC476997
0.7685	Intermediate Similarity	NPC473822
0.7682	Intermediate Similarity	NPC470018
0.7677	Intermediate Similarity	NPC190461
0.7667	Intermediate Similarity	NPC304183
0.7667	Intermediate Similarity	NPC323345
0.7667	Intermediate Similarity	NPC470164
0.7658	Intermediate Similarity	NPC476996
0.7658	Intermediate Similarity	NPC476998
0.7656	Intermediate Similarity	NPC475774
0.7655	Intermediate Similarity	NPC11408
0.7647	Intermediate Similarity	NPC74575
0.7626	Intermediate Similarity	NPC280272
0.7619	Intermediate Similarity	NPC244606
0.7619	Intermediate Similarity	NPC156728
0.7613	Intermediate Similarity	NPC476994
0.7602	Intermediate Similarity	NPC214980
0.7598	Intermediate Similarity	NPC114335
0.7598	Intermediate Similarity	NPC280964
0.7598	Intermediate Similarity	NPC141915
0.7594	Intermediate Similarity	NPC82548
0.7589	Intermediate Similarity	NPC49547
0.7569	Intermediate Similarity	NPC148409
0.7549	Intermediate Similarity	NPC92111
0.7535	Intermediate Similarity	NPC316981
0.7525	Intermediate Similarity	NPC33902
0.7525	Intermediate Similarity	NPC276674
0.7523	Intermediate Similarity	NPC123976
0.7523	Intermediate Similarity	NPC11464
0.7523	Intermediate Similarity	NPC167860
0.7522	Intermediate Similarity	NPC15406
0.7513	Intermediate Similarity	NPC477559
0.7513	Intermediate Similarity	NPC232924
0.7513	Intermediate Similarity	NPC160298
0.7513	Intermediate Similarity	NPC306902
0.7513	Intermediate Similarity	NPC266753
0.7512	Intermediate Similarity	NPC176538
0.7512	Intermediate Similarity	NPC11017
0.75	Intermediate Similarity	NPC76748
0.7489	Intermediate Similarity	NPC470017
0.7477	Intermediate Similarity	NPC174758
0.7476	Intermediate Similarity	NPC307963
0.7465	Intermediate Similarity	NPC474595
0.7458	Intermediate Similarity	NPC132385
0.7456	Intermediate Similarity	NPC470022
0.7456	Intermediate Similarity	NPC476995
0.7454	Intermediate Similarity	NPC94157
0.7451	Intermediate Similarity	NPC320088
0.7451	Intermediate Similarity	NPC296527
0.7449	Intermediate Similarity	NPC476432
0.7449	Intermediate Similarity	NPC24264
0.7444	Intermediate Similarity	NPC200888
0.7431	Intermediate Similarity	NPC170114
0.743	Intermediate Similarity	NPC470931
0.7414	Intermediate Similarity	NPC208522
0.7411	Intermediate Similarity	NPC247389
0.7409	Intermediate Similarity	NPC193267
0.7409	Intermediate Similarity	NPC213530
0.7404	Intermediate Similarity	NPC251090
0.7401	Intermediate Similarity	NPC470889
0.7398	Intermediate Similarity	NPC302527
0.7398	Intermediate Similarity	NPC225774
0.7398	Intermediate Similarity	NPC167546
0.7398	Intermediate Similarity	NPC16805
0.7393	Intermediate Similarity	NPC232727
0.7385	Intermediate Similarity	NPC470549
0.738	Intermediate Similarity	NPC473183
0.7371	Intermediate Similarity	NPC329708
0.7371	Intermediate Similarity	NPC165349
0.7371	Intermediate Similarity	NPC264166
0.7371	Intermediate Similarity	NPC274291
0.7371	Intermediate Similarity	NPC47059
0.7371	Intermediate Similarity	NPC118832
0.7368	Intermediate Similarity	NPC224928
0.7361	Intermediate Similarity	NPC199667
0.736	Intermediate Similarity	NPC219341
0.7359	Intermediate Similarity	NPC99891
0.7346	Intermediate Similarity	NPC315957
0.7336	Intermediate Similarity	NPC472111
0.733	Intermediate Similarity	NPC296742
0.7323	Intermediate Similarity	NPC298979
0.7323	Intermediate Similarity	NPC210918
0.7315	Intermediate Similarity	NPC473181
0.7315	Intermediate Similarity	NPC201697
0.7315	Intermediate Similarity	NPC174672
0.7308	Intermediate Similarity	NPC78284
0.7306	Intermediate Similarity	NPC76079
0.7302	Intermediate Similarity	NPC193777
0.7294	Intermediate Similarity	NPC26679
0.7294	Intermediate Similarity	NPC473180
0.7293	Intermediate Similarity	NPC473184
0.729	Intermediate Similarity	NPC137929
0.729	Intermediate Similarity	NPC164374
0.7286	Intermediate Similarity	NPC241055
0.7282	Intermediate Similarity	NPC224293
0.7277	Intermediate Similarity	NPC135887
0.7277	Intermediate Similarity	NPC199277
0.7277	Intermediate Similarity	NPC322482
0.7273	Intermediate Similarity	NPC86144
0.7273	Intermediate Similarity	NPC304659
0.7273	Intermediate Similarity	NPC274982
0.7264	Intermediate Similarity	NPC329747
0.7264	Intermediate Similarity	NPC329793
0.7263	Intermediate Similarity	NPC475959
0.726	Intermediate Similarity	NPC478074
0.7256	Intermediate Similarity	NPC474145
0.7256	Intermediate Similarity	NPC475841
0.7252	Intermediate Similarity	NPC17565
0.7251	Intermediate Similarity	NPC17677
0.7249	Intermediate Similarity	NPC473182
0.7246	Intermediate Similarity	NPC112676
0.7243	Intermediate Similarity	NPC223427
0.7243	Intermediate Similarity	NPC245816
0.7243	Intermediate Similarity	NPC476138
0.724	Intermediate Similarity	NPC476568
0.7238	Intermediate Similarity	NPC473053
0.7235	Intermediate Similarity	NPC185782

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC149471 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	295
0.1-0.2	683
0.2-0.3	1008
0.3-0.4	1341
0.4-0.5	2657
0.5-0.6	2212
0.6-0.7	825
0.7-0.8	131
0.8-0.85	2
0.85-0.9	4
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9641	High Similarity	NPD3763	Approved
0.904	High Similarity	NPD3816	Phase 1
0.904	High Similarity	NPD3815	Phase 1
0.8698	High Similarity	NPD3923	Approved
0.8698	High Similarity	NPD3921	Approved
0.8698	High Similarity	NPD3924	Approved
0.8698	High Similarity	NPD3922	Approved
0.8125	Intermediate Similarity	NPD3920	Phase 2
0.8037	Intermediate Similarity	NPD6494	Phase 2
0.7847	Intermediate Similarity	NPD5658	Approved
0.7839	Intermediate Similarity	NPD6257	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD7222	Phase 2
0.7783	Intermediate Similarity	NPD4418	Discontinued
0.7766	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7761	Intermediate Similarity	NPD6281	Approved
0.7668	Intermediate Similarity	NPD4885	Approved
0.7658	Intermediate Similarity	NPD7567	Approved
0.7642	Intermediate Similarity	NPD6230	Discontinued
0.7639	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.7583	Intermediate Similarity	NPD5530	Phase 1
0.7581	Intermediate Similarity	NPD7571	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD4889	Approved
0.7547	Intermediate Similarity	NPD7453	Approved
0.7547	Intermediate Similarity	NPD7452	Approved
0.7536	Intermediate Similarity	NPD4795	Phase 2
0.7535	Intermediate Similarity	NPD7069	Discontinued
0.7534	Intermediate Similarity	NPD7555	Discontinued
0.7524	Intermediate Similarity	NPD6975	Discontinued
0.7522	Intermediate Similarity	NPD6963	Approved
0.7522	Intermediate Similarity	NPD6964	Approved
0.7476	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.7476	Intermediate Similarity	NPD1038	Approved
0.7455	Intermediate Similarity	NPD5070	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD5612	Discontinued
0.7429	Intermediate Similarity	NPD6219	Discontinued
0.7427	Intermediate Similarity	NPD6569	Phase 2
0.7424	Intermediate Similarity	NPD1923	Clinical (unspecified phase)
0.7411	Intermediate Similarity	NPD1078	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD7719	Discontinued
0.7385	Intermediate Similarity	NPD6140	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD5429	Discontinued
0.7381	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD7710	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD4036	Approved
0.7371	Intermediate Similarity	NPD4037	Approved
0.7371	Intermediate Similarity	NPD4039	Approved
0.7371	Intermediate Similarity	NPD4033	Approved
0.7371	Intermediate Similarity	NPD31	Approved
0.7371	Intermediate Similarity	NPD4034	Approved
0.7371	Intermediate Similarity	NPD32	Approved
0.7371	Intermediate Similarity	NPD4122	Approved
0.7371	Intermediate Similarity	NPD4035	Approved
0.7371	Intermediate Similarity	NPD4038	Approved
0.7358	Intermediate Similarity	NPD6477	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD7729	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD1739	Approved
0.7346	Intermediate Similarity	NPD1740	Approved
0.7345	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD7558	Phase 2
0.7322	Intermediate Similarity	NPD8091	Phase 3
0.7321	Intermediate Similarity	NPD3477	Phase 2
0.7321	Intermediate Similarity	NPD3478	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD8016	Phase 3
0.7304	Intermediate Similarity	NPD7424	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD7678	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3397	Phase 2
0.7269	Intermediate Similarity	NPD5863	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD2060	Approved
0.725	Intermediate Similarity	NPD7169	Suspended
0.7248	Intermediate Similarity	NPD4502	Phase 2
0.7234	Intermediate Similarity	NPD8100	Phase 3
0.7227	Intermediate Similarity	NPD5903	Approved
0.7227	Intermediate Similarity	NPD5902	Approved
0.7222	Intermediate Similarity	NPD6872	Clinical (unspecified phase)
0.722	Intermediate Similarity	NPD5930	Phase 3
0.722	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7217	Intermediate Similarity	NPD3825	Phase 3
0.7212	Intermediate Similarity	NPD7675	Phase 3
0.7212	Intermediate Similarity	NPD7674	Phase 3
0.7212	Intermediate Similarity	NPD7676	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD7395	Discontinued
0.7207	Intermediate Similarity	NPD3354	Phase 2
0.7193	Intermediate Similarity	NPD8052	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6491	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD7671	Approved
0.7189	Intermediate Similarity	NPD4859	Phase 1
0.7189	Intermediate Similarity	NPD7672	Approved
0.7179	Intermediate Similarity	NPD4875	Phase 3
0.7179	Intermediate Similarity	NPD6517	Phase 3
0.7179	Intermediate Similarity	NPD4876	Phase 3
0.7155	Intermediate Similarity	NPD7859	Phase 2
0.7143	Intermediate Similarity	NPD6242	Discontinued
0.7143	Intermediate Similarity	NPD8101	Phase 3
0.7143	Intermediate Similarity	NPD4551	Phase 2
0.7129	Intermediate Similarity	NPD6375	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD7948	Phase 1
0.7122	Intermediate Similarity	NPD5522	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD2782	Approved
0.7121	Intermediate Similarity	NPD2780	Approved
0.7113	Intermediate Similarity	NPD6503	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD4881	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6553	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD6741	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD5601	Phase 2
0.7087	Intermediate Similarity	NPD4995	Approved
0.7087	Intermediate Similarity	NPD4996	Approved
0.708	Intermediate Similarity	NPD1856	Discontinued
0.7079	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD4203	Approved
0.7073	Intermediate Similarity	NPD4204	Approved
0.7073	Intermediate Similarity	NPD3386	Phase 2
0.7064	Intermediate Similarity	NPD6790	Phase 1
0.7062	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7061	Intermediate Similarity	NPD7426	Phase 1
0.7054	Intermediate Similarity	NPD6568	Discontinued
0.7054	Intermediate Similarity	NPD8109	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD2781	Approved
0.7048	Intermediate Similarity	NPD2334	Discontinued
0.7043	Intermediate Similarity	NPD4925	Approved
0.7043	Intermediate Similarity	NPD6968	Phase 2
0.7043	Intermediate Similarity	NPD6969	Phase 2
0.7034	Intermediate Similarity	NPD6716	Phase 1
0.7032	Intermediate Similarity	NPD2189	Approved
0.7032	Intermediate Similarity	NPD2739	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD5528	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD2187	Approved
0.7032	Intermediate Similarity	NPD5529	Phase 1
0.7017	Intermediate Similarity	NPD5488	Discontinued
0.7014	Intermediate Similarity	NPD5939	Approved
0.7014	Intermediate Similarity	NPD5936	Approved
0.7009	Intermediate Similarity	NPD7889	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD6991	Approved
0.7005	Intermediate Similarity	NPD5083	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD1954	Phase 1
0.7	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5559	Phase 2
0.6995	Remote Similarity	NPD6550	Discontinued
0.698	Remote Similarity	NPD5934	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD4548	Discontinued
0.6964	Remote Similarity	NPD6147	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD7112	Discontinued
0.6963	Remote Similarity	NPD6769	Clinical (unspecified phase)
0.696	Remote Similarity	NPD6298	Discontinued
0.6949	Remote Similarity	NPD5905	Phase 1
0.6948	Remote Similarity	NPD3324	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD6500	Approved
0.6947	Remote Similarity	NPD6501	Approved
0.6944	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6150	Discontinued
0.6939	Remote Similarity	NPD7955	Approved
0.6939	Remote Similarity	NPD7956	Approved
0.6938	Remote Similarity	NPD4375	Approved
0.6937	Remote Similarity	NPD4131	Phase 3
0.6937	Remote Similarity	NPD5066	Phase 2
0.6937	Remote Similarity	NPD5067	Phase 2
0.6936	Remote Similarity	NPD5805	Approved
0.6933	Remote Similarity	NPD5164	Discontinued
0.6929	Remote Similarity	NPD6244	Phase 3
0.6929	Remote Similarity	NPD6243	Phase 3
0.6927	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.692	Remote Similarity	NPD7417	Discontinued
0.6915	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD7050	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD7051	Phase 3
0.6911	Remote Similarity	NPD6228	Discontinued
0.6911	Remote Similarity	NPD7708	Approved
0.6909	Remote Similarity	NPD1392	Approved
0.6907	Remote Similarity	NPD6727	Phase 2
0.6904	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD4429	Discontinued
0.6898	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD6262	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD112	Approved
0.6884	Remote Similarity	NPD9705	Discontinued
0.6884	Remote Similarity	NPD6988	Phase 1
0.6878	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD5100	Phase 3
0.6875	Remote Similarity	NPD5945	Phase 1
0.6875	Remote Similarity	NPD5944	Phase 1
0.6872	Remote Similarity	NPD3402	Phase 1
0.6872	Remote Similarity	NPD7194	Discontinued
0.6869	Remote Similarity	NPD6590	Discontinued
0.6869	Remote Similarity	NPD3396	Approved
0.6869	Remote Similarity	NPD3395	Approved
0.6864	Remote Similarity	NPD3003	Approved
0.6863	Remote Similarity	NPD6607	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD4919	Phase 3
0.6857	Remote Similarity	NPD4921	Phase 3
0.6857	Remote Similarity	NPD2917	Approved
0.6857	Remote Similarity	NPD4920	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD4437	Phase 3
0.6846	Remote Similarity	NPD8358	Approved
0.6845	Remote Similarity	NPD1032	Phase 2
0.684	Remote Similarity	NPD8063	Discontinued

Structure

CID149471 OpenBabel06191715522D 27 30 0 0 0 0 0 0 0 0999 V2000 6.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8331 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2453 -3.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2453 -2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 3.5983 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 6 12 2 0 0 0 0 6 19 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 15 2 0 0 0 0 8 18 1 0 0 0 0 9 16 2 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 22 2 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 2 22 1 27 -1 M END $$$$

External Identifiers

PubChem CID	25659
ChEMBL	CHEMBL8443
ZINC

Physicochemical Properties

Molecular Weight:	348.12
ALogP:	-1.7479
MLogP:	3.22
XLogP:	3.37
# Rotatable Bonds:	5
Polar Surface Area:	40.8
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	26

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