NPASS Natural Product

Natural Product: NPC61038

Natural Product ID:	NPC61038
Common Name:	Tsitsikammamine B
IUPAC Name:
Synonyms:
Molecular Formula:	C19H15N3O2
Standard InCHIKey:	AHSWTDRJRRNLLR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H15N3O2/c1-22-9-11-6-7-20-16-14(11)18(22)19(24)17-15(16)13(8-21-17)10-2-4-12(23)5-3-10/h2-5,8-9,21,23H,6-7H2,1H3
Canonical SMILES:	Oc1ccc(cc1)c1c[nH]c2c1C1=NCCc3c1c(C2=O)n(c3)C
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
NPO32524	latrunculid sponges	Species	NA	NA		South African		PMID[15332840]

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT143	Individual Protein	DNA topoisomerase I	Homo sapiens	Activity	=	27	%	20815366
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	2382	nM	25999202

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 NPC61038 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	340
0.1-0.2	1989
0.2-0.3	9156
0.3-0.4	4158
0.4-0.5	11618
0.5-0.6	1992
0.6-0.7	1358
0.7-0.8	265
0.8-0.85	3
0.85-0.9	5
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9838	High Similarity	NPC175602
0.9788	High Similarity	NPC207866
0.9326	High Similarity	NPC110182
0.9192	High Similarity	NPC14686
0.9141	High Similarity	NPC269270
0.8836	High Similarity	NPC473821
0.8796	High Similarity	NPC473814
0.8796	High Similarity	NPC78767
0.8796	High Similarity	NPC74153
0.8789	High Similarity	NPC93390
0.8213	Intermediate Similarity	NPC27041
0.8095	Intermediate Similarity	NPC276657
0.8086	Intermediate Similarity	NPC264285
0.7972	Intermediate Similarity	NPC207686
0.7876	Intermediate Similarity	NPC271792
0.785	Intermediate Similarity	NPC16352
0.7828	Intermediate Similarity	NPC15801
0.782	Intermediate Similarity	NPC322064
0.7806	Intermediate Similarity	NPC295158
0.7799	Intermediate Similarity	NPC82370
0.7773	Intermediate Similarity	NPC237740
0.7772	Intermediate Similarity	NPC227582
0.7727	Intermediate Similarity	NPC200553
0.7727	Intermediate Similarity	NPC279189
0.7675	Intermediate Similarity	NPC91868
0.7675	Intermediate Similarity	NPC63971
0.7668	Intermediate Similarity	NPC235685
0.7665	Intermediate Similarity	NPC178858
0.7662	Intermediate Similarity	NPC324149
0.7662	Intermediate Similarity	NPC99666
0.7659	Intermediate Similarity	NPC315491
0.7659	Intermediate Similarity	NPC45459
0.7659	Intermediate Similarity	NPC252338
0.765	Intermediate Similarity	NPC229893
0.7636	Intermediate Similarity	NPC326363
0.7634	Intermediate Similarity	NPC101350
0.7623	Intermediate Similarity	NPC162002
0.7617	Intermediate Similarity	NPC472285
0.7615	Intermediate Similarity	NPC476818
0.7608	Intermediate Similarity	NPC183777
0.7578	Intermediate Similarity	NPC475635
0.7578	Intermediate Similarity	NPC325976
0.7578	Intermediate Similarity	NPC174489
0.7573	Intermediate Similarity	NPC213308
0.7561	Intermediate Similarity	NPC131887
0.7545	Intermediate Similarity	NPC477549
0.7524	Intermediate Similarity	NPC270918
0.7512	Intermediate Similarity	NPC219087
0.7512	Intermediate Similarity	NPC77555
0.7511	Intermediate Similarity	NPC194740
0.7511	Intermediate Similarity	NPC26641
0.7489	Intermediate Similarity	NPC122436
0.7488	Intermediate Similarity	NPC171787
0.7488	Intermediate Similarity	NPC471448
0.7476	Intermediate Similarity	NPC306376
0.7474	Intermediate Similarity	NPC262338
0.7465	Intermediate Similarity	NPC48317
0.7463	Intermediate Similarity	NPC46580
0.7452	Intermediate Similarity	NPC471944
0.745	Intermediate Similarity	NPC314002
0.7447	Intermediate Similarity	NPC63109
0.7445	Intermediate Similarity	NPC37152
0.744	Intermediate Similarity	NPC74413
0.7421	Intermediate Similarity	NPC319232
0.7421	Intermediate Similarity	NPC24370
0.7413	Intermediate Similarity	NPC171171
0.7411	Intermediate Similarity	NPC284775
0.7407	Intermediate Similarity	NPC36405
0.7407	Intermediate Similarity	NPC330009
0.7406	Intermediate Similarity	NPC39679
0.7402	Intermediate Similarity	NPC56170
0.74	Intermediate Similarity	NPC204717
0.7397	Intermediate Similarity	NPC473317
0.7389	Intermediate Similarity	NPC475874
0.7389	Intermediate Similarity	NPC83111
0.7383	Intermediate Similarity	NPC23294
0.7381	Intermediate Similarity	NPC53144
0.7373	Intermediate Similarity	NPC469727
0.7357	Intermediate Similarity	NPC184225
0.735	Intermediate Similarity	NPC220765
0.7346	Intermediate Similarity	NPC470500
0.7346	Intermediate Similarity	NPC472259
0.7346	Intermediate Similarity	NPC475070
0.7345	Intermediate Similarity	NPC97902
0.7345	Intermediate Similarity	NPC182222
0.7343	Intermediate Similarity	NPC156704
0.734	Intermediate Similarity	NPC473628
0.734	Intermediate Similarity	NPC321708
0.7336	Intermediate Similarity	NPC303951
0.7333	Intermediate Similarity	NPC57398
0.7333	Intermediate Similarity	NPC260900
0.7333	Intermediate Similarity	NPC470678
0.7325	Intermediate Similarity	NPC41679
0.7324	Intermediate Similarity	NPC143075
0.7324	Intermediate Similarity	NPC86834
0.7324	Intermediate Similarity	NPC210828
0.7316	Intermediate Similarity	NPC78609
0.7308	Intermediate Similarity	NPC477044
0.7308	Intermediate Similarity	NPC477041
0.7306	Intermediate Similarity	NPC74360
0.7299	Intermediate Similarity	NPC134848
0.7297	Intermediate Similarity	NPC125597
0.7296	Intermediate Similarity	NPC302647
0.7292	Intermediate Similarity	NPC470680
0.7292	Intermediate Similarity	NPC100104
0.7291	Intermediate Similarity	NPC278434
0.7285	Intermediate Similarity	NPC220851
0.7282	Intermediate Similarity	NPC304203
0.7277	Intermediate Similarity	NPC88008
0.7277	Intermediate Similarity	NPC241025
0.7273	Intermediate Similarity	NPC323969
0.7269	Intermediate Similarity	NPC74619
0.7268	Intermediate Similarity	NPC476460
0.7264	Intermediate Similarity	NPC477043
0.7257	Intermediate Similarity	NPC196718
0.7256	Intermediate Similarity	NPC11464
0.7256	Intermediate Similarity	NPC124086
0.7251	Intermediate Similarity	NPC328596
0.7251	Intermediate Similarity	NPC328318
0.7251	Intermediate Similarity	NPC211813
0.725	Intermediate Similarity	NPC79777
0.7248	Intermediate Similarity	NPC469928
0.7246	Intermediate Similarity	NPC276517
0.7246	Intermediate Similarity	NPC314882
0.7229	Intermediate Similarity	NPC473312
0.7227	Intermediate Similarity	NPC475746
0.7225	Intermediate Similarity	NPC474916
0.7225	Intermediate Similarity	NPC67288
0.7225	Intermediate Similarity	NPC323752
0.7222	Intermediate Similarity	NPC87413
0.7222	Intermediate Similarity	NPC9894
0.7217	Intermediate Similarity	NPC476098
0.7215	Intermediate Similarity	NPC293151
0.7215	Intermediate Similarity	NPC246658
0.7212	Intermediate Similarity	NPC260434
0.7212	Intermediate Similarity	NPC477112
0.7207	Intermediate Similarity	NPC216612
0.7206	Intermediate Similarity	NPC23476
0.7206	Intermediate Similarity	NPC206186
0.7206	Intermediate Similarity	NPC474259
0.7206	Intermediate Similarity	NPC477415
0.72	Intermediate Similarity	NPC67659
0.72	Intermediate Similarity	NPC72980
0.7198	Intermediate Similarity	NPC326422
0.7196	Intermediate Similarity	NPC471655
0.7196	Intermediate Similarity	NPC283117
0.719	Intermediate Similarity	NPC477045
0.7182	Intermediate Similarity	NPC303658
0.7181	Intermediate Similarity	NPC473186
0.7181	Intermediate Similarity	NPC102593
0.7181	Intermediate Similarity	NPC132329
0.7177	Intermediate Similarity	NPC167710
0.7176	Intermediate Similarity	NPC309845
0.7176	Intermediate Similarity	NPC85273
0.7175	Intermediate Similarity	NPC322482
0.7171	Intermediate Similarity	NPC209917
0.7169	Intermediate Similarity	NPC3207
0.7164	Intermediate Similarity	NPC182940
0.7164	Intermediate Similarity	NPC234403
0.7163	Intermediate Similarity	NPC202812
0.7162	Intermediate Similarity	NPC60621
0.7156	Intermediate Similarity	NPC477610
0.7155	Intermediate Similarity	NPC171393
0.7155	Intermediate Similarity	NPC295452
0.715	Intermediate Similarity	NPC184964
0.715	Intermediate Similarity	NPC474492
0.715	Intermediate Similarity	NPC47190
0.715	Intermediate Similarity	NPC96890
0.715	Intermediate Similarity	NPC59269
0.715	Intermediate Similarity	NPC317373
0.7149	Intermediate Similarity	NPC70155
0.7143	Intermediate Similarity	NPC472284
0.7137	Intermediate Similarity	NPC469734
0.7137	Intermediate Similarity	NPC315062
0.7136	Intermediate Similarity	NPC139763
0.7136	Intermediate Similarity	NPC200836
0.7136	Intermediate Similarity	NPC304926
0.7136	Intermediate Similarity	NPC317701
0.7136	Intermediate Similarity	NPC476041
0.713	Intermediate Similarity	NPC28945
0.7129	Intermediate Similarity	NPC242209
0.7123	Intermediate Similarity	NPC300183
0.7123	Intermediate Similarity	NPC239763
0.7123	Intermediate Similarity	NPC190401
0.7122	Intermediate Similarity	NPC17059
0.7118	Intermediate Similarity	NPC208898
0.7118	Intermediate Similarity	NPC39370
0.7117	Intermediate Similarity	NPC150239
0.7114	Intermediate Similarity	NPC126709
0.7114	Intermediate Similarity	NPC248041
0.7114	Intermediate Similarity	NPC213468
0.711	Intermediate Similarity	NPC471194
0.711	Intermediate Similarity	NPC471193
0.7109	Intermediate Similarity	NPC476167
0.7109	Intermediate Similarity	NPC81535
0.7104	Intermediate Similarity	NPC247803
0.7103	Intermediate Similarity	NPC285558
0.7103	Intermediate Similarity	NPC327592
0.71	Intermediate Similarity	NPC267885
0.7097	Intermediate Similarity	NPC470020

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC61038 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	222
0.1-0.2	619
0.2-0.3	943
0.3-0.4	1034
0.4-0.5	2938
0.5-0.6	2432
0.6-0.7	920
0.7-0.8	53
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7941	Intermediate Similarity	NPD5901	Discontinued
0.7913	Intermediate Similarity	NPD6376	Discontinued
0.7788	Intermediate Similarity	NPD4845	Discontinued
0.7773	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD6242	Discontinued
0.7659	Intermediate Similarity	NPD484	Approved
0.7598	Intermediate Similarity	NPD7948	Phase 1
0.75	Intermediate Similarity	NPD7603	Discontinued
0.7452	Intermediate Similarity	NPD4511	Phase 1
0.7387	Intermediate Similarity	NPD3178	Discontinued
0.7346	Intermediate Similarity	NPD5426	Phase 3
0.731	Intermediate Similarity	NPD5065	Approved
0.7277	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6999	Discontinued
0.7273	Intermediate Similarity	NPD7000	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD5801	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD7203	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7470	Discontinued
0.7206	Intermediate Similarity	NPD4948	Discontinued
0.719	Intermediate Similarity	NPD6137	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD2509	Approved
0.7163	Intermediate Similarity	NPD2510	Approved
0.7143	Intermediate Similarity	NPD3607	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6180	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD6530	Approved
0.7095	Intermediate Similarity	NPD6531	Approved
0.7089	Intermediate Similarity	NPD6975	Discontinued
0.7083	Intermediate Similarity	NPD7666	Phase 3
0.7083	Intermediate Similarity	NPD7665	Phase 2
0.707	Intermediate Similarity	NPD7001	Phase 3
0.707	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD482	Approved
0.7039	Intermediate Similarity	NPD6790	Phase 1
0.7032	Intermediate Similarity	NPD4852	Phase 2
0.7032	Intermediate Similarity	NPD8093	Discontinued
0.7031	Intermediate Similarity	NPD3746	Discontinued
0.7028	Intermediate Similarity	NPD3814	Phase 1
0.7027	Intermediate Similarity	NPD4429	Discontinued
0.7021	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD3394	Approved
0.7014	Intermediate Similarity	NPD3393	Approved
0.7014	Intermediate Similarity	NPD3389	Approved
0.7013	Intermediate Similarity	NPD3006	Discontinued
0.7009	Intermediate Similarity	NPD4923	Phase 1
0.7009	Intermediate Similarity	NPD3914	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8094	Discontinued
0.7	Intermediate Similarity	NPD750	Phase 2
0.6996	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD1575	Approved
0.6985	Remote Similarity	NPD1573	Approved
0.6982	Remote Similarity	NPD2812	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD2813	Phase 3
0.6955	Remote Similarity	NPD5866	Approved
0.6955	Remote Similarity	NPD3330	Phase 1
0.6952	Remote Similarity	NPD1038	Approved
0.6952	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD3947	Discontinued
0.6944	Remote Similarity	NPD6987	Phase 1
0.6944	Remote Similarity	NPD6138	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD6803	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD5612	Discontinued
0.6935	Remote Similarity	NPD2781	Approved
0.6927	Remote Similarity	NPD2916	Discontinued
0.6927	Remote Similarity	NPD2092	Phase 2
0.6927	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD2095	Phase 2
0.6927	Remote Similarity	NPD2094	Phase 2
0.6919	Remote Similarity	NPD2782	Approved
0.6919	Remote Similarity	NPD2780	Approved
0.6916	Remote Similarity	NPD7586	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD6595	Phase 3
0.691	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD7823	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD5937	Approved
0.6904	Remote Similarity	NPD5482	Discontinued
0.6903	Remote Similarity	NPD6995	Phase 1
0.6898	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD2096	Phase 2
0.6893	Remote Similarity	NPD2091	Phase 2
0.6889	Remote Similarity	NPD1996	Discontinued
0.6887	Remote Similarity	NPD4848	Phase 1
0.6878	Remote Similarity	NPD3959	Phase 2
0.6878	Remote Similarity	NPD3962	Phase 2
0.6872	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD802	Phase 2
0.687	Remote Similarity	NPD5022	Discontinued
0.6869	Remote Similarity	NPD1631	Approved
0.6862	Remote Similarity	NPD4558	Phase 2
0.6856	Remote Similarity	NPD6165	Phase 2
0.6856	Remote Similarity	NPD6164	Phase 2
0.6856	Remote Similarity	NPD7994	Phase 2
0.6855	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD3243	Approved
0.6842	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6834	Remote Similarity	NPD8349	Phase 1
0.6834	Remote Similarity	NPD1568	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD8356	Approved
0.6827	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD3263	Phase 3
0.681	Remote Similarity	NPD3960	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD5017	Discontinued
0.6804	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD3916	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD3917	Approved
0.6802	Remote Similarity	NPD3918	Approved
0.6798	Remote Similarity	NPD4736	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD7414	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD8395	Approved
0.6791	Remote Similarity	NPD8396	Approved
0.6787	Remote Similarity	NPD7924	Phase 2
0.6787	Remote Similarity	NPD7925	Phase 2
0.6783	Remote Similarity	NPD8430	Approved
0.678	Remote Similarity	NPD4079	Approved
0.678	Remote Similarity	NPD4076	Approved
0.6777	Remote Similarity	NPD2336	Approved
0.6777	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD3809	Discontinued
0.6761	Remote Similarity	NPD7619	Phase 3
0.6761	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD3017	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7618	Phase 3
0.6759	Remote Similarity	NPD5497	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD3779	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD3915	Approved
0.6756	Remote Similarity	NPD6710	Phase 3
0.6756	Remote Similarity	NPD4989	Phase 2
0.6748	Remote Similarity	NPD5473	Discontinued
0.6745	Remote Similarity	NPD6569	Phase 2
0.6745	Remote Similarity	NPD4922	Phase 2
0.6742	Remote Similarity	NPD1600	Suspended
0.6734	Remote Similarity	NPD6456	Discontinued
0.6733	Remote Similarity	NPD1326	Approved
0.6733	Remote Similarity	NPD1325	Approved
0.6732	Remote Similarity	NPD3506	Approved
0.6732	Remote Similarity	NPD3505	Approved
0.6726	Remote Similarity	NPD7069	Discontinued
0.6726	Remote Similarity	NPD2411	Approved
0.6724	Remote Similarity	NPD5479	Discontinued
0.6723	Remote Similarity	NPD7853	Phase 2
0.6717	Remote Similarity	NPD1630	Approved
0.6714	Remote Similarity	NPD3961	Discontinued
0.6713	Remote Similarity	NPD3825	Phase 3
0.6712	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD2721	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD6733	Discontinued
0.671	Remote Similarity	NPD3259	Approved
0.6701	Remote Similarity	NPD276	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD4889	Approved
0.6697	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD7269	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD2844	Phase 3
0.6683	Remote Similarity	NPD5471	Phase 3
0.6683	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD4075	Phase 2
0.6682	Remote Similarity	NPD7568	Phase 1
0.6682	Remote Similarity	NPD8403	Phase 1
0.6682	Remote Similarity	NPD7010	Phase 3
0.6682	Remote Similarity	NPD5067	Phase 2
0.6682	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD2008	Discontinued
0.6682	Remote Similarity	NPD5066	Phase 2
0.6681	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4885	Approved
0.6667	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3757	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5513	Phase 2
0.6667	Remote Similarity	NPD926	Approved
0.6667	Remote Similarity	NPD925	Approved
0.6667	Remote Similarity	NPD3404	Approved
0.6667	Remote Similarity	NPD8289	Discontinued
0.6652	Remote Similarity	NPD3354	Phase 2
0.6651	Remote Similarity	NPD1213	Phase 3
0.6651	Remote Similarity	NPD2307	Discontinued
0.6651	Remote Similarity	NPD4499	Approved
0.664	Remote Similarity	NPD7689	Approved
0.6638	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6637	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD4988	Discontinued
0.6624	Remote Similarity	NPD7688	Phase 1
0.6622	Remote Similarity	NPD3794	Approved
0.6622	Remote Similarity	NPD3795	Approved
0.6621	Remote Similarity	NPD3928	Approved
0.6621	Remote Similarity	NPD3931	Approved
0.662	Remote Similarity	NPD6664	Approved
0.6618	Remote Similarity	NPD1587	Approved
0.6615	Remote Similarity	NPD7181	Phase 3
0.6609	Remote Similarity	NPD7780	Approved

Structure

NPC61038 OpenBabel07101718302D 24 28 0 0 0 0 0 0 0 0999 V2000 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5154 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5154 0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 -2.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7834 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 0.8762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 -2.4317 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 -7.2475 0.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL514900
ZINC

Physicochemical Properties

Molecular Weight:	317.12
ALogP:	-1.0916
MLogP:	3
XLogP:	1.772
# Rotatable Bonds:	3
Polar Surface Area:	70.38
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	24

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