NPASS Natural Product

Natural Product: NPC469428

Natural Product ID:	NPC469428
Common Name:	Debromoflustramine H
IUPAC Name:	(3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
Synonyms:	Debromoflustramine H
Molecular Formula:	C21H30N2O
Standard InCHIKey:	YXIHGJWSWBHRIE-IFLVGUDLSA-N
Standard InCHI:	InChI=1S/C21H30N2O/c1-15(2)7-5-8-16(3)11-12-21-13-14-23(4)20(21)22-17-9-6-10-18(24)19(17)21/h6-7,9-11,20,22,24H,5,8,12-14H2,1-4H3/b16-11+/t20-,21-/m0/s1
Canonical SMILES:	C/C(=CC[C@@]12CCN([C@@H]1Nc1c2c(O)ccc1)C)/CCC=C(C)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
NPO22917	Flustra foliacea	Species	Flustridae	Eukaryota				PMID[19785389]

Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	IZ	=	23	mm	9358640
NPT767	Organism	Pichia jadinii	Cyberlindnera jadinii	IZ	=	28	mm	18656367
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IZ	=	16	mm	PubChem BioAssay data set
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	22	mm	3404153

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 NPC469428 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	263
0.1-0.2	1473
0.2-0.3	9589
0.3-0.4	5807
0.4-0.5	9853
0.5-0.6	3197
0.6-0.7	668
0.7-0.8	37
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8875	High Similarity	NPC225857
0.8537	High Similarity	NPC94174
0.7866	Intermediate Similarity	NPC230942
0.7866	Intermediate Similarity	NPC315498
0.7692	Intermediate Similarity	NPC85482
0.7667	Intermediate Similarity	NPC303214
0.764	Intermediate Similarity	NPC203628
0.7531	Intermediate Similarity	NPC318086
0.7459	Intermediate Similarity	NPC232600
0.7389	Intermediate Similarity	NPC5630
0.7368	Intermediate Similarity	NPC33507
0.7321	Intermediate Similarity	NPC471122
0.7314	Intermediate Similarity	NPC477187
0.729	Intermediate Similarity	NPC476689
0.729	Intermediate Similarity	NPC476687
0.729	Intermediate Similarity	NPC476685
0.7251	Intermediate Similarity	NPC70172
0.7241	Intermediate Similarity	NPC474409
0.7239	Intermediate Similarity	NPC264589
0.7198	Intermediate Similarity	NPC474059
0.7189	Intermediate Similarity	NPC242209
0.7175	Intermediate Similarity	NPC72980
0.717	Intermediate Similarity	NPC166667
0.7158	Intermediate Similarity	NPC22476
0.7151	Intermediate Similarity	NPC471124
0.7143	Intermediate Similarity	NPC477185
0.7135	Intermediate Similarity	NPC39822
0.7135	Intermediate Similarity	NPC85651
0.7135	Intermediate Similarity	NPC243626
0.7104	Intermediate Similarity	NPC473569
0.7088	Intermediate Similarity	NPC46580
0.7076	Intermediate Similarity	NPC68650
0.7072	Intermediate Similarity	NPC94943
0.7065	Intermediate Similarity	NPC470483
0.7032	Intermediate Similarity	NPC145754
0.703	Intermediate Similarity	NPC146370
0.7021	Intermediate Similarity	NPC100863
0.7017	Intermediate Similarity	NPC190007
0.7012	Intermediate Similarity	NPC472103
0.6994	Remote Similarity	NPC204867
0.699	Remote Similarity	NPC119722
0.6989	Remote Similarity	NPC470485
0.6989	Remote Similarity	NPC106937
0.6979	Remote Similarity	NPC87714
0.6964	Remote Similarity	NPC475763
0.6961	Remote Similarity	NPC212535
0.695	Remote Similarity	NPC219397
0.6944	Remote Similarity	NPC70092
0.694	Remote Similarity	NPC171171
0.6931	Remote Similarity	NPC162748
0.6919	Remote Similarity	NPC36495
0.6913	Remote Similarity	NPC222982
0.6897	Remote Similarity	NPC313757
0.6888	Remote Similarity	NPC269449
0.6884	Remote Similarity	NPC183407
0.6879	Remote Similarity	NPC309531
0.6879	Remote Similarity	NPC472102
0.6862	Remote Similarity	NPC230313
0.6833	Remote Similarity	NPC96890
0.6831	Remote Similarity	NPC204717
0.6813	Remote Similarity	NPC208757
0.6804	Remote Similarity	NPC475147
0.6793	Remote Similarity	NPC314002
0.6789	Remote Similarity	NPC153042
0.6789	Remote Similarity	NPC161804
0.6788	Remote Similarity	NPC471436
0.6776	Remote Similarity	NPC220765
0.6774	Remote Similarity	NPC477186
0.6771	Remote Similarity	NPC127178
0.6766	Remote Similarity	NPC126556
0.6755	Remote Similarity	NPC204970
0.6754	Remote Similarity	NPC132874
0.6754	Remote Similarity	NPC138615
0.6754	Remote Similarity	NPC218733
0.6754	Remote Similarity	NPC265642
0.6743	Remote Similarity	NPC286871
0.6707	Remote Similarity	NPC311330
0.6703	Remote Similarity	NPC473007
0.6702	Remote Similarity	NPC70956
0.6702	Remote Similarity	NPC243834
0.6701	Remote Similarity	NPC1464
0.67	Remote Similarity	NPC471080
0.67	Remote Similarity	NPC469592
0.6685	Remote Similarity	NPC256288
0.6684	Remote Similarity	NPC25897
0.6684	Remote Similarity	NPC128751
0.6684	Remote Similarity	NPC246700
0.6684	Remote Similarity	NPC249040
0.6667	Remote Similarity	NPC99666
0.6667	Remote Similarity	NPC477160
0.6667	Remote Similarity	NPC475133
0.6667	Remote Similarity	NPC189661
0.6667	Remote Similarity	NPC476116
0.665	Remote Similarity	NPC128084
0.6649	Remote Similarity	NPC472193
0.6649	Remote Similarity	NPC106833
0.6649	Remote Similarity	NPC469497
0.6649	Remote Similarity	NPC2933
0.6649	Remote Similarity	NPC13880
0.6628	Remote Similarity	NPC184161
0.6628	Remote Similarity	NPC219383
0.6621	Remote Similarity	NPC256838
0.6613	Remote Similarity	NPC259626
0.6612	Remote Similarity	NPC88363
0.6611	Remote Similarity	NPC126676
0.6611	Remote Similarity	NPC469671
0.661	Remote Similarity	NPC139506
0.661	Remote Similarity	NPC292143
0.661	Remote Similarity	NPC476118
0.6608	Remote Similarity	NPC144691
0.658	Remote Similarity	NPC306376
0.6579	Remote Similarity	NPC473004
0.6578	Remote Similarity	NPC150308
0.6578	Remote Similarity	NPC473615
0.6576	Remote Similarity	NPC298320
0.6575	Remote Similarity	NPC471294
0.6575	Remote Similarity	NPC259545
0.6575	Remote Similarity	NPC285622
0.6571	Remote Similarity	NPC123241
0.6571	Remote Similarity	NPC61013
0.6569	Remote Similarity	NPC469594
0.6567	Remote Similarity	NPC127996
0.6566	Remote Similarity	NPC211468
0.6566	Remote Similarity	NPC170170
0.6566	Remote Similarity	NPC219233
0.6564	Remote Similarity	NPC184437
0.6561	Remote Similarity	NPC473008
0.6561	Remote Similarity	NPC174629
0.6559	Remote Similarity	NPC84478
0.6557	Remote Similarity	NPC184964
0.6555	Remote Similarity	NPC473185
0.6554	Remote Similarity	NPC293458
0.6554	Remote Similarity	NPC472117
0.6554	Remote Similarity	NPC472121
0.6553	Remote Similarity	NPC128476
0.6552	Remote Similarity	NPC330009
0.655	Remote Similarity	NPC11464
0.655	Remote Similarity	NPC109787
0.6548	Remote Similarity	NPC470484
0.6543	Remote Similarity	NPC229484
0.6538	Remote Similarity	NPC470548
0.6536	Remote Similarity	NPC214960
0.6536	Remote Similarity	NPC279527
0.6535	Remote Similarity	NPC473006
0.6534	Remote Similarity	NPC193410
0.6531	Remote Similarity	NPC291535
0.6531	Remote Similarity	NPC475112
0.6531	Remote Similarity	NPC475085
0.6529	Remote Similarity	NPC472100
0.6528	Remote Similarity	NPC77555
0.6527	Remote Similarity	NPC323123
0.6522	Remote Similarity	NPC99043
0.6522	Remote Similarity	NPC232340
0.6522	Remote Similarity	NPC218594
0.6515	Remote Similarity	NPC477161
0.6513	Remote Similarity	NPC67904
0.651	Remote Similarity	NPC326634
0.6508	Remote Similarity	NPC32771
0.6508	Remote Similarity	NPC292675
0.6507	Remote Similarity	NPC2497
0.6503	Remote Similarity	NPC33338
0.6503	Remote Similarity	NPC302171
0.6503	Remote Similarity	NPC300020
0.6502	Remote Similarity	NPC470549
0.65	Remote Similarity	NPC469589
0.65	Remote Similarity	NPC80596
0.6497	Remote Similarity	NPC248117
0.6492	Remote Similarity	NPC79213
0.6489	Remote Similarity	NPC33902
0.6489	Remote Similarity	NPC276674
0.6488	Remote Similarity	NPC264285
0.6485	Remote Similarity	NPC267508
0.6485	Remote Similarity	NPC294620
0.6485	Remote Similarity	NPC471123
0.6482	Remote Similarity	NPC193777
0.648	Remote Similarity	NPC471178
0.6476	Remote Similarity	NPC470126
0.6471	Remote Similarity	NPC170114
0.6471	Remote Similarity	NPC97584
0.6467	Remote Similarity	NPC315051
0.6467	Remote Similarity	NPC9336
0.6465	Remote Similarity	NPC475070
0.6461	Remote Similarity	NPC176983
0.6459	Remote Similarity	NPC19175
0.645	Remote Similarity	NPC475910
0.6448	Remote Similarity	NPC475097
0.6445	Remote Similarity	NPC253580
0.6444	Remote Similarity	NPC472115
0.6444	Remote Similarity	NPC472114
0.6444	Remote Similarity	NPC19555
0.6443	Remote Similarity	NPC156704
0.6441	Remote Similarity	NPC291359
0.6438	Remote Similarity	NPC318965
0.6438	Remote Similarity	NPC252794
0.6436	Remote Similarity	NPC307396
0.6436	Remote Similarity	NPC52262
0.6432	Remote Similarity	NPC246140
0.6432	Remote Similarity	NPC225400
0.6432	Remote Similarity	NPC195787
0.6429	Remote Similarity	NPC329747

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469428 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	183
0.1-0.2	538
0.2-0.3	1079
0.3-0.4	762
0.4-0.5	3191
0.5-0.6	2951
0.6-0.7	433
0.7-0.8	24
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
0.7879	Intermediate Similarity	NPD4796	Discontinued
0.7866	Intermediate Similarity	NPD1743	Approved
0.7866	Intermediate Similarity	NPD19	Approved
0.7866	Intermediate Similarity	NPD1742	Approved
0.7784	Intermediate Similarity	NPD3983	Phase 3
0.7784	Intermediate Similarity	NPD3984	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD814	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD2469	Approved
0.7622	Intermediate Similarity	NPD2468	Approved
0.7517	Intermediate Similarity	NPD313	Approved
0.7453	Intermediate Similarity	NPD3141	Discontinued
0.7386	Intermediate Similarity	NPD7149	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7479	Phase 2
0.7315	Intermediate Similarity	NPD2688	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD5600	Discontinued
0.717	Intermediate Similarity	NPD6636	Phase 3
0.712	Intermediate Similarity	NPD5937	Approved
0.711	Intermediate Similarity	NPD6767	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD308	Approved
0.7072	Intermediate Similarity	NPD8167	Discontinued
0.7013	Intermediate Similarity	NPD6320	Approved
0.7011	Intermediate Similarity	NPD7630	Phase 3
0.7011	Intermediate Similarity	NPD7629	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD7628	Phase 3
0.6989	Remote Similarity	NPD802	Phase 2
0.6978	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD3975	Discontinued
0.6809	Remote Similarity	NPD4590	Approved
0.6809	Remote Similarity	NPD4591	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD6506	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD9376	Approved
0.6802	Remote Similarity	NPD2789	Approved
0.6798	Remote Similarity	NPD2215	Approved
0.6798	Remote Similarity	NPD2216	Approved
0.6791	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD5599	Discontinued
0.6744	Remote Similarity	NPD5617	Suspended
0.6724	Remote Similarity	NPD6283	Phase 2
0.672	Remote Similarity	NPD5575	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD3814	Phase 1
0.6701	Remote Similarity	NPD2916	Discontinued
0.6687	Remote Similarity	NPD4275	Approved
0.6687	Remote Similarity	NPD4274	Approved
0.6687	Remote Similarity	NPD3720	Discontinued
0.6686	Remote Similarity	NPD4121	Phase 3
0.6686	Remote Similarity	NPD4120	Approved
0.6684	Remote Similarity	NPD3003	Approved
0.6667	Remote Similarity	NPD3622	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3623	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2169	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD5560	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD3793	Phase 3
0.6647	Remote Similarity	NPD5741	Approved
0.6647	Remote Similarity	NPD5743	Approved
0.6647	Remote Similarity	NPD5742	Approved
0.6646	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD1768	Approved
0.6623	Remote Similarity	NPD1791	Approved
0.6623	Remote Similarity	NPD1793	Approved
0.661	Remote Similarity	NPD5138	Approved
0.661	Remote Similarity	NPD5140	Approved
0.6608	Remote Similarity	NPD1405	Approved
0.6607	Remote Similarity	NPD7066	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD1594	Phase 3
0.6605	Remote Similarity	NPD1595	Approved
0.659	Remote Similarity	NPD5639	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD995	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD5303	Approved
0.6558	Remote Similarity	NPD5304	Approved
0.6557	Remote Similarity	NPD5810	Discontinued
0.6548	Remote Similarity	NPD4430	Phase 2
0.6545	Remote Similarity	NPD5610	Approved
0.6543	Remote Similarity	NPD865	Approved
0.6543	Remote Similarity	NPD864	Approved
0.6538	Remote Similarity	NPD7032	Approved
0.6531	Remote Similarity	NPD3515	Approved
0.6531	Remote Similarity	NPD3516	Approved
0.6529	Remote Similarity	NPD1305	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD3625	Discontinued
0.6527	Remote Similarity	NPD6809	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD2791	Discontinued
0.6519	Remote Similarity	NPD1913	Phase 1
0.6519	Remote Similarity	NPD4083	Discontinued
0.6512	Remote Similarity	NPD5546	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD1909	Discontinued
0.65	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD6480	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD4668	Phase 2
0.6494	Remote Similarity	NPD6357	Discontinued
0.6489	Remote Similarity	NPD6339	Approved
0.6489	Remote Similarity	NPD6340	Approved
0.6488	Remote Similarity	NPD4256	Phase 2
0.6488	Remote Similarity	NPD4257	Approved
0.6477	Remote Similarity	NPD3784	Discontinued
0.6474	Remote Similarity	NPD5928	Phase 1
0.6474	Remote Similarity	NPD2845	Phase 2
0.6474	Remote Similarity	NPD2843	Phase 2
0.6473	Remote Similarity	NPD7726	Phase 1
0.6471	Remote Similarity	NPD2622	Approved
0.6467	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6464	Remote Similarity	NPD1326	Approved
0.6464	Remote Similarity	NPD1325	Approved
0.6462	Remote Similarity	NPD5547	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD4539	Phase 1
0.6455	Remote Similarity	NPD2383	Phase 1
0.6452	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.645	Remote Similarity	NPD6301	Phase 2
0.6448	Remote Similarity	NPD7324	Discontinued
0.6443	Remote Similarity	NPD5195	Discontinued
0.6443	Remote Similarity	NPD7948	Phase 1
0.6441	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.644	Remote Similarity	NPD2327	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD2188	Approved
0.6432	Remote Similarity	NPD3932	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD5902	Approved
0.6422	Remote Similarity	NPD5903	Approved
0.6421	Remote Similarity	NPD1339	Discontinued
0.641	Remote Similarity	NPD2210	Approved
0.641	Remote Similarity	NPD2212	Approved
0.6406	Remote Similarity	NPD3601	Discontinued
0.6404	Remote Similarity	NPD3556	Approved
0.6404	Remote Similarity	NPD3557	Approved
0.6404	Remote Similarity	NPD3558	Approved
0.6404	Remote Similarity	NPD3560	Approved
0.6404	Remote Similarity	NPD3559	Clinical (unspecified phase)
0.64	Remote Similarity	NPD3930	Clinical (unspecified phase)
0.64	Remote Similarity	NPD1392	Approved
0.6398	Remote Similarity	NPD850	Approved
0.6398	Remote Similarity	NPD849	Approved
0.6398	Remote Similarity	NPD848	Approved
0.6396	Remote Similarity	NPD4511	Phase 1
0.6392	Remote Similarity	NPD3127	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD1769	Discontinued
0.6382	Remote Similarity	NPD1294	Discontinued
0.6378	Remote Similarity	NPD2151	Approved
0.6374	Remote Similarity	NPD5186	Approved
0.6374	Remote Similarity	NPD5183	Approved
0.6373	Remote Similarity	NPD1038	Approved
0.6373	Remote Similarity	NPD6046	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD3391	Approved
0.6368	Remote Similarity	NPD4951	Discontinued
0.6359	Remote Similarity	NPD4605	Approved
0.6359	Remote Similarity	NPD2952	Discontinued
0.6359	Remote Similarity	NPD4604	Approved
0.6354	Remote Similarity	NPD5823	Approved
0.6354	Remote Similarity	NPD6037	Discontinued
0.6353	Remote Similarity	NPD2209	Approved
0.6353	Remote Similarity	NPD2211	Approved
0.6348	Remote Similarity	NPD2842	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD6064	Phase 1
0.6346	Remote Similarity	NPD316	Approved
0.6344	Remote Similarity	NPD1716	Phase 3
0.634	Remote Similarity	NPD3017	Clinical (unspecified phase)
0.634	Remote Similarity	NPD2228	Approved
0.634	Remote Similarity	NPD2234	Approved
0.634	Remote Similarity	NPD4998	Phase 3
0.634	Remote Similarity	NPD2229	Approved
0.634	Remote Similarity	NPD4999	Phase 3
0.6339	Remote Similarity	NPD5680	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD3845	Phase 1
0.6337	Remote Similarity	NPD2422	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD3053	Approved
0.6335	Remote Similarity	NPD1133	Approved
0.6335	Remote Similarity	NPD1131	Approved
0.6335	Remote Similarity	NPD1135	Approved
0.6335	Remote Similarity	NPD1949	Approved
0.6335	Remote Similarity	NPD1129	Approved
0.6335	Remote Similarity	NPD3055	Approved
0.6335	Remote Similarity	NPD1950	Approved
0.6335	Remote Similarity	NPD1134	Approved
0.6331	Remote Similarity	NPD7753	Approved
0.6331	Remote Similarity	NPD7752	Approved
0.633	Remote Similarity	NPD4012	Approved
0.633	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD5194	Approved
0.6327	Remote Similarity	NPD5197	Approved
0.6327	Remote Similarity	NPD5196	Approved
0.6321	Remote Similarity	NPD3633	Approved
0.6321	Remote Similarity	NPD3634	Approved
0.6316	Remote Similarity	NPD2387	Approved
0.6309	Remote Similarity	NPD1445	Approved
0.6309	Remote Similarity	NPD1444	Approved
0.6302	Remote Similarity	NPD7617	Discontinued
0.6302	Remote Similarity	NPD1043	Phase 3
0.63	Remote Similarity	NPD4465	Phase 2
0.63	Remote Similarity	NPD4467	Phase 2
0.6298	Remote Similarity	NPD2190	Approved
0.6296	Remote Similarity	NPD2194	Approved
0.6296	Remote Similarity	NPD2195	Approved
0.6296	Remote Similarity	NPD5895	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD2177	Approved
0.6294	Remote Similarity	NPD2176	Approved
0.6294	Remote Similarity	NPD2175	Phase 3
0.6294	Remote Similarity	NPD4598	Approved
0.6294	Remote Similarity	NPD4597	Approved
0.6289	Remote Similarity	NPD5150	Phase 2
0.6287	Remote Similarity	NPD5658	Approved
0.6287	Remote Similarity	NPD6102	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD7219	Approved

Structure

NPC469428 OpenBabel07101719132D 24 26 0 0 1 0 0 0 0 0999 V2000 -2.8460 -1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 -1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -3.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -3.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 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 -2.2582 -2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -2.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 1.1180 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 3.3559 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 12 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44557713
ChEMBL	CHEMBL1078561
ZINC

Physicochemical Properties

Molecular Weight:	326.24
ALogP:	2.374
MLogP:	3.44
XLogP:	4.654
# Rotatable Bonds:	10
Polar Surface Area:	35.5
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	24

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