NPASS Natural Product

Natural Product: NPC123976

Natural Product ID:	NPC123976
Common Name:	Trigonostemonine D
IUPAC Name:	1-(7-methoxyquinolin-4-yl)-9H-pyrido[3,4-b]indole
Synonyms:	Trigonostemonine D
Molecular Formula:	C21H15N3O
Standard InCHIKey:	LKOLZHSYTUIODN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H15N3O/c1-25-13-6-7-15-16(8-10-22-19(15)12-13)20-21-17(9-11-23-20)14-4-2-3-5-18(14)24-21/h2-12,24H,1H3
Canonical SMILES:	COc1ccc2c(c1)nccc2c1nccc2c1[nH]c1c2cccc1
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
NPO503	Trigonostemon lii	Species	Euphorbiaceae	Eukaryota	Leaves			PMID[22342628]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	15104485
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	9358643
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	24657567
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	20145089
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	19654408

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 NPC123976 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	556
0.1-0.2	3618
0.2-0.3	9123
0.3-0.4	8551
0.4-0.5	5676
0.5-0.6	1778
0.6-0.7	1070
0.7-0.8	441
0.8-0.85	51
0.85-0.9	19
0.9-0.95	2
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC167860
0.9588	High Similarity	NPC213530
0.9588	High Similarity	NPC193267
0.957	High Similarity	NPC232727
0.9418	High Similarity	NPC285558
0.9005	High Similarity	NPC176538
0.8808	High Similarity	NPC19872
0.8744	High Similarity	NPC314954
0.8725	High Similarity	NPC60621
0.8708	High Similarity	NPC469554
0.8673	High Similarity	NPC245816
0.8673	High Similarity	NPC476138
0.8643	High Similarity	NPC174758
0.8641	High Similarity	NPC122436
0.8634	High Similarity	NPC310118
0.8632	High Similarity	NPC235685
0.8619	High Similarity	NPC101543
0.8614	High Similarity	NPC470549
0.8592	High Similarity	NPC101350
0.8571	High Similarity	NPC170114
0.8564	High Similarity	NPC84478
0.8542	High Similarity	NPC324149
0.852	High Similarity	NPC121772
0.852	High Similarity	NPC329747
0.8505	High Similarity	NPC13880
0.8498	Intermediate Similarity	NPC295228
0.8485	Intermediate Similarity	NPC223427
0.8465	Intermediate Similarity	NPC208284
0.8458	Intermediate Similarity	NPC185782
0.8429	Intermediate Similarity	NPC110151
0.8424	Intermediate Similarity	NPC26679
0.8396	Intermediate Similarity	NPC260434
0.839	Intermediate Similarity	NPC274982
0.8385	Intermediate Similarity	NPC296527
0.8366	Intermediate Similarity	NPC174672
0.835	Intermediate Similarity	NPC475070
0.835	Intermediate Similarity	NPC470500
0.8342	Intermediate Similarity	NPC76748
0.8333	Intermediate Similarity	NPC315957
0.8317	Intermediate Similarity	NPC475910
0.8299	Intermediate Similarity	NPC92111
0.8293	Intermediate Similarity	NPC471080
0.8293	Intermediate Similarity	NPC469592
0.8281	Intermediate Similarity	NPC91868
0.8281	Intermediate Similarity	NPC63971
0.8274	Intermediate Similarity	NPC267928
0.8272	Intermediate Similarity	NPC284678
0.8261	Intermediate Similarity	NPC304926
0.8261	Intermediate Similarity	NPC476041
0.8235	Intermediate Similarity	NPC5145
0.8235	Intermediate Similarity	NPC11464
0.8214	Intermediate Similarity	NPC307963
0.8213	Intermediate Similarity	NPC8022
0.8213	Intermediate Similarity	NPC470799
0.8204	Intermediate Similarity	NPC476287
0.8173	Intermediate Similarity	NPC305984
0.8144	Intermediate Similarity	NPC46580
0.8141	Intermediate Similarity	NPC72211
0.8137	Intermediate Similarity	NPC82548
0.8134	Intermediate Similarity	NPC469594
0.8131	Intermediate Similarity	NPC251090
0.8131	Intermediate Similarity	NPC70259
0.81	Intermediate Similarity	NPC287437
0.809	Intermediate Similarity	NPC70956
0.809	Intermediate Similarity	NPC243834
0.8081	Intermediate Similarity	NPC131017
0.8081	Intermediate Similarity	NPC205934
0.8081	Intermediate Similarity	NPC43787
0.8068	Intermediate Similarity	NPC316981
0.806	Intermediate Similarity	NPC329793
0.8045	Intermediate Similarity	NPC477861
0.8031	Intermediate Similarity	NPC176127
0.8029	Intermediate Similarity	NPC266931
0.802	Intermediate Similarity	NPC267423
0.801	Intermediate Similarity	NPC476167
0.8009	Intermediate Similarity	NPC292958
0.7991	Intermediate Similarity	NPC21638
0.799	Intermediate Similarity	NPC36229
0.799	Intermediate Similarity	NPC16452
0.799	Intermediate Similarity	NPC476581
0.7961	Intermediate Similarity	NPC287208
0.796	Intermediate Similarity	NPC192315
0.7952	Intermediate Similarity	NPC152768
0.7952	Intermediate Similarity	NPC148183
0.7941	Intermediate Similarity	NPC53144
0.7941	Intermediate Similarity	NPC162484
0.7931	Intermediate Similarity	NPC476044
0.7923	Intermediate Similarity	NPC469589
0.7921	Intermediate Similarity	NPC476582
0.7921	Intermediate Similarity	NPC476578
0.7921	Intermediate Similarity	NPC4071
0.7917	Intermediate Similarity	NPC96890
0.7904	Intermediate Similarity	NPC53534
0.7897	Intermediate Similarity	NPC280272
0.7895	Intermediate Similarity	NPC202768
0.7895	Intermediate Similarity	NPC53069
0.7895	Intermediate Similarity	NPC264176
0.7895	Intermediate Similarity	NPC296482
0.7892	Intermediate Similarity	NPC291535
0.7892	Intermediate Similarity	NPC475085
0.7892	Intermediate Similarity	NPC475112
0.7889	Intermediate Similarity	NPC99666
0.7887	Intermediate Similarity	NPC477533
0.7882	Intermediate Similarity	NPC234197
0.788	Intermediate Similarity	NPC471762
0.7877	Intermediate Similarity	NPC473041
0.7876	Intermediate Similarity	NPC72980
0.787	Intermediate Similarity	NPC227908
0.7864	Intermediate Similarity	NPC323345
0.7864	Intermediate Similarity	NPC470164
0.7846	Intermediate Similarity	NPC48938
0.7843	Intermediate Similarity	NPC31930
0.7842	Intermediate Similarity	NPC476518
0.7841	Intermediate Similarity	NPC26543
0.7834	Intermediate Similarity	NPC473185
0.7826	Intermediate Similarity	NPC313189
0.781	Intermediate Similarity	NPC96405
0.781	Intermediate Similarity	NPC171409
0.781	Intermediate Similarity	NPC94157
0.7805	Intermediate Similarity	NPC199277
0.7805	Intermediate Similarity	NPC135887
0.7805	Intermediate Similarity	NPC295898
0.7804	Intermediate Similarity	NPC86078
0.7801	Intermediate Similarity	NPC121658
0.7801	Intermediate Similarity	NPC14651
0.78	Intermediate Similarity	NPC133140
0.78	Intermediate Similarity	NPC195268
0.7796	Intermediate Similarity	NPC26850
0.7788	Intermediate Similarity	NPC476465
0.7788	Intermediate Similarity	NPC153467
0.7778	Intermediate Similarity	NPC476106
0.7778	Intermediate Similarity	NPC152620
0.7768	Intermediate Similarity	NPC99891
0.7767	Intermediate Similarity	NPC475774
0.7761	Intermediate Similarity	NPC84853
0.7761	Intermediate Similarity	NPC106937
0.776	Intermediate Similarity	NPC111624
0.7757	Intermediate Similarity	NPC473179
0.7751	Intermediate Similarity	NPC201697
0.774	Intermediate Similarity	NPC135549
0.774	Intermediate Similarity	NPC193777
0.7738	Intermediate Similarity	NPC180504
0.7731	Intermediate Similarity	NPC470501
0.7727	Intermediate Similarity	NPC475253
0.7725	Intermediate Similarity	NPC202605
0.7725	Intermediate Similarity	NPC112206
0.7721	Intermediate Similarity	NPC323969
0.7717	Intermediate Similarity	NPC66777
0.7716	Intermediate Similarity	NPC204717
0.7714	Intermediate Similarity	NPC290689
0.7714	Intermediate Similarity	NPC85273
0.771	Intermediate Similarity	NPC303658
0.7707	Intermediate Similarity	NPC249040
0.7707	Intermediate Similarity	NPC477019
0.7704	Intermediate Similarity	NPC161887
0.77	Intermediate Similarity	NPC134079
0.77	Intermediate Similarity	NPC183407
0.7692	Intermediate Similarity	NPC472111
0.7689	Intermediate Similarity	NPC162530
0.7685	Intermediate Similarity	NPC470502
0.7685	Intermediate Similarity	NPC477532
0.7685	Intermediate Similarity	NPC242209
0.7681	Intermediate Similarity	NPC200836
0.7677	Intermediate Similarity	NPC94943
0.7677	Intermediate Similarity	NPC314002
0.7673	Intermediate Similarity	NPC198673
0.7667	Intermediate Similarity	NPC473181
0.7665	Intermediate Similarity	NPC212535
0.7665	Intermediate Similarity	NPC220765
0.7664	Intermediate Similarity	NPC27041
0.7656	Intermediate Similarity	NPC249583
0.7656	Intermediate Similarity	NPC4687
0.7653	Intermediate Similarity	NPC235076
0.765	Intermediate Similarity	NPC242928
0.7642	Intermediate Similarity	NPC294620
0.7638	Intermediate Similarity	NPC171171
0.763	Intermediate Similarity	NPC199667
0.763	Intermediate Similarity	NPC471304
0.763	Intermediate Similarity	NPC188420
0.7628	Intermediate Similarity	NPC264285
0.7626	Intermediate Similarity	NPC190007
0.7621	Intermediate Similarity	NPC11017
0.7615	Intermediate Similarity	NPC470503
0.761	Intermediate Similarity	NPC168911
0.7606	Intermediate Similarity	NPC234078
0.7606	Intermediate Similarity	NPC221100
0.76	Intermediate Similarity	NPC30540
0.7593	Intermediate Similarity	NPC17565
0.7591	Intermediate Similarity	NPC6215
0.7588	Intermediate Similarity	NPC81939
0.7579	Intermediate Similarity	NPC177404
0.7578	Intermediate Similarity	NPC141053
0.7577	Intermediate Similarity	NPC474409
0.7573	Intermediate Similarity	NPC187558
0.7573	Intermediate Similarity	NPC18487
0.7561	Intermediate Similarity	NPC77555
0.756	Intermediate Similarity	NPC470930
0.756	Intermediate Similarity	NPC470505
0.7559	Intermediate Similarity	NPC48353
0.7559	Intermediate Similarity	NPC471603

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC123976 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	322
0.1-0.2	715
0.2-0.3	959
0.3-0.4	1387
0.4-0.5	2491
0.5-0.6	1957
0.6-0.7	1063
0.7-0.8	254
0.8-0.85	12
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.85	High Similarity	NPD5658	Approved
0.8442	Intermediate Similarity	NPD4795	Phase 2
0.8333	Intermediate Similarity	NPD1739	Approved
0.8333	Intermediate Similarity	NPD1740	Approved
0.8308	Intermediate Similarity	NPD1304	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.8233	Intermediate Similarity	NPD7558	Phase 2
0.8214	Intermediate Similarity	NPD1038	Approved
0.8164	Intermediate Similarity	NPD6140	Clinical (unspecified phase)
0.8045	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.801	Intermediate Similarity	NPD3825	Phase 3
0.801	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD5482	Discontinued
0.7913	Intermediate Similarity	NPD1392	Approved
0.791	Intermediate Similarity	NPD7948	Phase 1
0.7902	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.79	Intermediate Similarity	NPD6861	Clinical (unspecified phase)
0.79	Intermediate Similarity	NPD3324	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD3815	Phase 1
0.7895	Intermediate Similarity	NPD3816	Phase 1
0.7889	Intermediate Similarity	NPD6569	Phase 2
0.7867	Intermediate Similarity	NPD5612	Discontinued
0.7864	Intermediate Similarity	NPD3003	Approved
0.7857	Intermediate Similarity	NPD4440	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD6968	Phase 2
0.7844	Intermediate Similarity	NPD6969	Phase 2
0.784	Intermediate Similarity	NPD7194	Discontinued
0.78	Intermediate Similarity	NPD3924	Approved
0.78	Intermediate Similarity	NPD3922	Approved
0.78	Intermediate Similarity	NPD3923	Approved
0.78	Intermediate Similarity	NPD3921	Approved
0.7795	Intermediate Similarity	NPD7414	Clinical (unspecified phase)
0.7788	Intermediate Similarity	NPD2189	Approved
0.7788	Intermediate Similarity	NPD2187	Approved
0.7762	Intermediate Similarity	NPD5067	Phase 2
0.7762	Intermediate Similarity	NPD5066	Phase 2
0.7761	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7761	Intermediate Similarity	NPD802	Phase 2
0.7757	Intermediate Similarity	NPD3402	Phase 1
0.7745	Intermediate Similarity	NPD4548	Discontinued
0.7736	Intermediate Similarity	NPD5902	Approved
0.7736	Intermediate Similarity	NPD5903	Approved
0.7721	Intermediate Similarity	NPD6242	Discontinued
0.7717	Intermediate Similarity	NPD5559	Phase 2
0.7696	Intermediate Similarity	NPD6306	Phase 2
0.7692	Intermediate Similarity	NPD8403	Phase 1
0.7679	Intermediate Similarity	NPD7729	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD6494	Phase 2
0.7656	Intermediate Similarity	NPD7222	Phase 2
0.7655	Intermediate Similarity	NPD6473	Phase 1
0.7626	Intermediate Similarity	NPD7426	Phase 1
0.7626	Intermediate Similarity	NPD7675	Phase 3
0.7626	Intermediate Similarity	NPD7674	Phase 3
0.7626	Intermediate Similarity	NPD7676	Clinical (unspecified phase)
0.7621	Intermediate Similarity	NPD7068	Approved
0.7621	Intermediate Similarity	NPD7067	Approved
0.7613	Intermediate Similarity	NPD4885	Approved
0.7608	Intermediate Similarity	NPD5530	Phase 1
0.7602	Intermediate Similarity	NPD8512	Phase 3
0.7595	Intermediate Similarity	NPD5450	Discontinued
0.7588	Intermediate Similarity	NPD4889	Approved
0.7573	Intermediate Similarity	NPD1768	Approved
0.7566	Intermediate Similarity	NPD4858	Phase 2
0.756	Intermediate Similarity	NPD3397	Phase 2
0.7558	Intermediate Similarity	NPD5930	Phase 3
0.7545	Intermediate Similarity	NPD6963	Approved
0.7545	Intermediate Similarity	NPD6964	Approved
0.7544	Intermediate Similarity	NPD5802	Phase 2
0.7544	Intermediate Similarity	NPD6573	Phase 3
0.7544	Intermediate Similarity	NPD6572	Phase 2
0.7538	Intermediate Similarity	NPD5065	Approved
0.7536	Intermediate Similarity	NPD5863	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD6872	Clinical (unspecified phase)
0.7512	Intermediate Similarity	NPD3478	Clinical (unspecified phase)
0.7512	Intermediate Similarity	NPD3477	Phase 2
0.7512	Intermediate Similarity	NPD3763	Approved
0.7511	Intermediate Similarity	NPD6230	Discontinued
0.75	Intermediate Similarity	NPD2472	Approved
0.75	Intermediate Similarity	NPD2471	Approved
0.7489	Intermediate Similarity	NPD4558	Phase 2
0.7489	Intermediate Similarity	NPD6131	Phase 1
0.7476	Intermediate Similarity	NPD4034	Approved
0.7476	Intermediate Similarity	NPD32	Approved
0.7476	Intermediate Similarity	NPD4122	Approved
0.7476	Intermediate Similarity	NPD4035	Approved
0.7476	Intermediate Similarity	NPD4038	Approved
0.7476	Intermediate Similarity	NPD4036	Approved
0.7476	Intermediate Similarity	NPD4033	Approved
0.7476	Intermediate Similarity	NPD4039	Approved
0.7476	Intermediate Similarity	NPD4037	Approved
0.7476	Intermediate Similarity	NPD31	Approved
0.7465	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD6985	Discontinued
0.7463	Intermediate Similarity	NPD4418	Discontinued
0.7451	Intermediate Similarity	NPD4372	Phase 1
0.7442	Intermediate Similarity	NPD1322	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD1078	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD4926	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD4886	Phase 2
0.7413	Intermediate Similarity	NPD7424	Clinical (unspecified phase)
0.7409	Intermediate Similarity	NPD1856	Discontinued
0.7406	Intermediate Similarity	NPD7453	Approved
0.7406	Intermediate Similarity	NPD7452	Approved
0.7404	Intermediate Similarity	NPD8442	Discontinued
0.7402	Intermediate Similarity	NPD5913	Phase 3
0.7402	Intermediate Similarity	NPD5912	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD5070	Clinical (unspecified phase)
0.7395	Intermediate Similarity	NPD3330	Phase 1
0.7391	Intermediate Similarity	NPD6769	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD6525	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD6244	Phase 3
0.7382	Intermediate Similarity	NPD6243	Phase 3
0.7376	Intermediate Similarity	NPD4920	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD4921	Phase 3
0.7376	Intermediate Similarity	NPD4919	Phase 3
0.7373	Intermediate Similarity	NPD6961	Discontinued
0.735	Intermediate Similarity	NPD4204	Approved
0.735	Intermediate Similarity	NPD3386	Phase 2
0.735	Intermediate Similarity	NPD4203	Approved
0.7342	Intermediate Similarity	NPD6246	Approved
0.734	Intermediate Similarity	NPD1033	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD6257	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD1034	Phase 3
0.7337	Intermediate Similarity	NPD3920	Phase 2
0.7336	Intermediate Similarity	NPD2125	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2062	Phase 2
0.733	Intermediate Similarity	NPD7219	Approved
0.733	Intermediate Similarity	NPD7221	Approved
0.732	Intermediate Similarity	NPD2782	Approved
0.732	Intermediate Similarity	NPD2780	Approved
0.7309	Intermediate Similarity	NPD7603	Discontinued
0.7306	Intermediate Similarity	NPD5632	Approved
0.7304	Intermediate Similarity	NPD6790	Phase 1
0.7304	Intermediate Similarity	NPD4021	Phase 2
0.7295	Intermediate Similarity	NPD6491	Clinical (unspecified phase)
0.7291	Intermediate Similarity	NPD4375	Approved
0.7282	Intermediate Similarity	NPD425	Approved
0.7282	Intermediate Similarity	NPD424	Approved
0.7277	Intermediate Similarity	NPD3932	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD6150	Discontinued
0.7277	Intermediate Similarity	NPD5601	Phase 2
0.7273	Intermediate Similarity	NPD6500	Approved
0.7273	Intermediate Similarity	NPD6501	Approved
0.7269	Intermediate Similarity	NPD3570	Phase 2
0.7269	Intermediate Similarity	NPD4131	Phase 3
0.7269	Intermediate Similarity	NPD8091	Phase 3
0.7265	Intermediate Similarity	NPD1258	Discontinued
0.7252	Intermediate Similarity	NPD1954	Phase 1
0.7252	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7249	Intermediate Similarity	NPD4958	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7859	Phase 2
0.7245	Intermediate Similarity	NPD2781	Approved
0.7243	Intermediate Similarity	NPD3930	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD7955	Approved
0.7238	Intermediate Similarity	NPD7956	Approved
0.7237	Intermediate Similarity	NPD2757	Phase 2
0.7235	Intermediate Similarity	NPD7069	Discontinued
0.7235	Intermediate Similarity	NPD6202	Discontinued
0.7231	Intermediate Similarity	NPD3343	Phase 3
0.7231	Intermediate Similarity	NPD8284	Discontinued
0.7215	Intermediate Similarity	NPD7112	Discontinued
0.7215	Intermediate Similarity	NPD6803	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD2599	Approved
0.7214	Intermediate Similarity	NPD2601	Approved
0.7214	Intermediate Similarity	NPD2600	Approved
0.7214	Intermediate Similarity	NPD6595	Phase 3
0.7212	Intermediate Similarity	NPD6251	Discontinued
0.7212	Intermediate Similarity	NPD3395	Approved
0.7212	Intermediate Similarity	NPD3396	Approved
0.7209	Intermediate Similarity	NPD5528	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD5529	Phase 1
0.7207	Intermediate Similarity	NPD4881	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD5256	Discontinued
0.7205	Intermediate Similarity	NPD1259	Discontinued
0.7204	Intermediate Similarity	NPD4396	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD4072	Approved
0.72	Intermediate Similarity	NPD1032	Phase 2
0.72	Intermediate Similarity	NPD4071	Approved
0.7198	Intermediate Similarity	NPD4876	Phase 3
0.7198	Intermediate Similarity	NPD4875	Phase 3
0.7191	Intermediate Similarity	NPD5644	Phase 1
0.7189	Intermediate Similarity	NPD4502	Phase 2
0.7189	Intermediate Similarity	NPD6567	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD3938	Phase 1
0.7179	Intermediate Similarity	NPD8100	Phase 3
0.7164	Intermediate Similarity	NPD1620	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD6760	Discontinued
0.7157	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7155	Intermediate Similarity	NPD8049	Phase 2
0.715	Intermediate Similarity	NPD2334	Discontinued
0.7149	Intermediate Similarity	NPD7705	Clinical (unspecified phase)
0.7149	Intermediate Similarity	NPD8358	Approved
0.7149	Intermediate Similarity	NPD4429	Discontinued
0.7143	Intermediate Similarity	NPD1622	Discontinued
0.7143	Intermediate Similarity	NPD2952	Discontinued
0.7143	Intermediate Similarity	NPD3255	Phase 1
0.7143	Intermediate Similarity	NPD3254	Phase 1
0.7137	Intermediate Similarity	NPD4350	Approved
0.7137	Intermediate Similarity	NPD4349	Approved

Structure

NPC123976 OpenBabel07101719242D 25 29 0 0 0 0 0 0 0 0999 V2000 -1.0739 3.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 3.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57400007
ChEMBL	CHEMBL1957113
ZINC

Physicochemical Properties

Molecular Weight:	325.12
ALogP:	-0.4722
MLogP:	3.33
XLogP:	4.397
# Rotatable Bonds:	3
Polar Surface Area:	50.8
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	25

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