NPASS Natural Product

Natural Product: NPC473005

Natural Product ID:	NPC473005
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C40H44N4O6
Standard InCHIKey:	KBADRMCVUDWFPW-TWLSCIBJSA-N
Standard InCHI:	InChI=1S/C40H44N4O6/c1-5-21-17-43-33-15-39(37(43)45,35-13-25(21)27(33)19-49-35)29-9-7-23(47-3)11-31(29)41-42-32-12-24(48-4)8-10-30(32)40-16-34-28-20-50-36(40)14-26(28)22(6-2)18-44(34)38(40)46/h5-12,25-28,33-36H,13-20H2,1-4H3/b21-5+,22-6+,42-41+/t25-,26-,27-,28-,33-,34-,35+,36+,39-,40-/m0/s1
Canonical SMILES:	C/C=C/1CN2[C@@H]3[C@@H]4[C@H]1C[C@H]([C@](C2=O)(C3)c1ccc(cc1/N=N/c1cc(OC)ccc1[C@@]12C[C@@H]3N(C2=O)C/C(=CC)/[C@@H]2C[C@H]1OC[C@H]32)OC)OC4
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
NPO21995	Gelsemium elegans	Species	Gelsemiaceae	Eukaryota				PMID[26222693]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	38410	nM	20408555
NPT2	Others	Unspecified		IC50	>	50000	nM	10.6019/CHEMBL1201861

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 NPC473005 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	288
0.1-0.2	1289
0.2-0.3	4213
0.3-0.4	8514
0.4-0.5	9545
0.5-0.6	6040
0.6-0.7	936
0.7-0.8	55
0.8-0.85	5
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9267	High Similarity	NPC473006
0.8846	High Similarity	NPC473007
0.8757	High Similarity	NPC473008
0.8663	High Similarity	NPC473004
0.8446	Intermediate Similarity	NPC67904
0.8377	Intermediate Similarity	NPC243626
0.8377	Intermediate Similarity	NPC230313
0.8079	Intermediate Similarity	NPC159815
0.8071	Intermediate Similarity	NPC138830
0.797	Intermediate Similarity	NPC100863
0.7887	Intermediate Similarity	NPC473569
0.7843	Intermediate Similarity	NPC477160
0.781	Intermediate Similarity	NPC318525
0.781	Intermediate Similarity	NPC10653
0.7806	Intermediate Similarity	NPC204970
0.7783	Intermediate Similarity	NPC477161
0.7734	Intermediate Similarity	NPC14339
0.7729	Intermediate Similarity	NPC10732
0.7537	Intermediate Similarity	NPC127178
0.7465	Intermediate Similarity	NPC77777
0.7437	Intermediate Similarity	NPC174629
0.7366	Intermediate Similarity	NPC29285
0.7346	Intermediate Similarity	NPC82541
0.7337	Intermediate Similarity	NPC21425
0.7311	Intermediate Similarity	NPC127996
0.7306	Intermediate Similarity	NPC476436
0.7306	Intermediate Similarity	NPC214626
0.7306	Intermediate Similarity	NPC139085
0.7306	Intermediate Similarity	NPC251212
0.7264	Intermediate Similarity	NPC105055
0.7264	Intermediate Similarity	NPC22689
0.7228	Intermediate Similarity	NPC22476
0.722	Intermediate Similarity	NPC476429
0.722	Intermediate Similarity	NPC162440
0.7177	Intermediate Similarity	NPC41216
0.7168	Intermediate Similarity	NPC131977
0.7143	Intermediate Similarity	NPC139373
0.7135	Intermediate Similarity	NPC472106
0.713	Intermediate Similarity	NPC81939
0.713	Intermediate Similarity	NPC223242
0.712	Intermediate Similarity	NPC286871
0.712	Intermediate Similarity	NPC176983
0.711	Intermediate Similarity	NPC288110
0.711	Intermediate Similarity	NPC37957
0.7104	Intermediate Similarity	NPC115588
0.71	Intermediate Similarity	NPC475666
0.7094	Intermediate Similarity	NPC474059
0.7085	Intermediate Similarity	NPC74216
0.7072	Intermediate Similarity	NPC266994
0.7065	Intermediate Similarity	NPC102760
0.7062	Intermediate Similarity	NPC87714
0.7059	Intermediate Similarity	NPC28510
0.7053	Intermediate Similarity	NPC113946
0.7048	Intermediate Similarity	NPC52801
0.7043	Intermediate Similarity	NPC469451
0.7035	Intermediate Similarity	NPC39822
0.7031	Intermediate Similarity	NPC469450
0.7027	Intermediate Similarity	NPC122886
0.702	Intermediate Similarity	NPC260075
0.7018	Intermediate Similarity	NPC305984
0.7014	Intermediate Similarity	NPC473460
0.7014	Intermediate Similarity	NPC71539
0.7014	Intermediate Similarity	NPC250960
0.7014	Intermediate Similarity	NPC207971
0.6995	Remote Similarity	NPC478075
0.699	Remote Similarity	NPC203972
0.6987	Remote Similarity	NPC474183
0.6987	Remote Similarity	NPC301501
0.6983	Remote Similarity	NPC329932
0.6981	Remote Similarity	NPC475147
0.6981	Remote Similarity	NPC329833
0.6981	Remote Similarity	NPC268077
0.6977	Remote Similarity	NPC476651
0.6972	Remote Similarity	NPC234772
0.6971	Remote Similarity	NPC161804
0.6971	Remote Similarity	NPC272706
0.697	Remote Similarity	NPC469452
0.6968	Remote Similarity	NPC46259
0.6961	Remote Similarity	NPC477186
0.6955	Remote Similarity	NPC153923
0.6954	Remote Similarity	NPC96901
0.695	Remote Similarity	NPC222524
0.6943	Remote Similarity	NPC184680
0.6943	Remote Similarity	NPC472101
0.6943	Remote Similarity	NPC472120
0.6938	Remote Similarity	NPC71124
0.693	Remote Similarity	NPC160113
0.693	Remote Similarity	NPC476220
0.693	Remote Similarity	NPC475133
0.6927	Remote Similarity	NPC189661
0.6913	Remote Similarity	NPC470785
0.6913	Remote Similarity	NPC151171
0.6913	Remote Similarity	NPC470784
0.6912	Remote Similarity	NPC264176
0.6908	Remote Similarity	NPC470485
0.6897	Remote Similarity	NPC469722
0.6889	Remote Similarity	NPC473458
0.6887	Remote Similarity	NPC474077
0.6884	Remote Similarity	NPC205926
0.6881	Remote Similarity	NPC98197
0.6878	Remote Similarity	NPC108826
0.6878	Remote Similarity	NPC169387
0.6878	Remote Similarity	NPC477259
0.6875	Remote Similarity	NPC231924
0.6864	Remote Similarity	NPC313327
0.6864	Remote Similarity	NPC195636
0.6864	Remote Similarity	NPC126556
0.6852	Remote Similarity	NPC471561
0.6852	Remote Similarity	NPC168250
0.6845	Remote Similarity	NPC283207
0.6837	Remote Similarity	NPC198160
0.6835	Remote Similarity	NPC470481
0.6835	Remote Similarity	NPC470482
0.6833	Remote Similarity	NPC473041
0.6828	Remote Similarity	NPC470821
0.6826	Remote Similarity	NPC291173
0.6826	Remote Similarity	NPC154922
0.6825	Remote Similarity	NPC5374
0.6822	Remote Similarity	NPC470484
0.682	Remote Similarity	NPC269449
0.6818	Remote Similarity	NPC470002
0.6818	Remote Similarity	NPC470001
0.6815	Remote Similarity	NPC471303
0.6814	Remote Similarity	NPC470480
0.6812	Remote Similarity	NPC203628
0.6812	Remote Similarity	NPC470483
0.681	Remote Similarity	NPC476258
0.681	Remote Similarity	NPC304837
0.6804	Remote Similarity	NPC143457
0.6802	Remote Similarity	NPC222046
0.6802	Remote Similarity	NPC219397
0.6796	Remote Similarity	NPC217294
0.6786	Remote Similarity	NPC299582
0.6784	Remote Similarity	NPC476425
0.678	Remote Similarity	NPC116007
0.678	Remote Similarity	NPC83511
0.6771	Remote Similarity	NPC161827
0.6771	Remote Similarity	NPC476069
0.6769	Remote Similarity	NPC472117
0.6763	Remote Similarity	NPC45389
0.6762	Remote Similarity	NPC477258
0.6761	Remote Similarity	NPC232600
0.6758	Remote Similarity	NPC119722
0.6758	Remote Similarity	NPC116178
0.6758	Remote Similarity	NPC472098
0.6751	Remote Similarity	NPC214960
0.6751	Remote Similarity	NPC279527
0.6746	Remote Similarity	NPC254957
0.6744	Remote Similarity	NPC473422
0.6741	Remote Similarity	NPC128476
0.674	Remote Similarity	NPC248903
0.674	Remote Similarity	NPC471513
0.6739	Remote Similarity	NPC473105
0.6732	Remote Similarity	NPC259626
0.6731	Remote Similarity	NPC1820
0.6727	Remote Similarity	NPC217903
0.6727	Remote Similarity	NPC321166
0.6716	Remote Similarity	NPC477159
0.6713	Remote Similarity	NPC195787
0.6713	Remote Similarity	NPC246140
0.6711	Remote Similarity	NPC311906
0.6709	Remote Similarity	NPC17437
0.6701	Remote Similarity	NPC254700
0.6701	Remote Similarity	NPC470069
0.6701	Remote Similarity	NPC52059
0.67	Remote Similarity	NPC473743
0.6698	Remote Similarity	NPC234933
0.6697	Remote Similarity	NPC469589
0.6696	Remote Similarity	NPC26928
0.6695	Remote Similarity	NPC133609
0.6683	Remote Similarity	NPC208890
0.6683	Remote Similarity	NPC2933
0.6682	Remote Similarity	NPC303214
0.6681	Remote Similarity	NPC113455
0.6667	Remote Similarity	NPC476443
0.6667	Remote Similarity	NPC133817
0.6667	Remote Similarity	NPC13367
0.6667	Remote Similarity	NPC189079
0.6667	Remote Similarity	NPC148468
0.6667	Remote Similarity	NPC120239
0.6667	Remote Similarity	NPC97380
0.6667	Remote Similarity	NPC243673
0.6667	Remote Similarity	NPC63210
0.6667	Remote Similarity	NPC471825
0.6667	Remote Similarity	NPC310403
0.6667	Remote Similarity	NPC263709
0.6652	Remote Similarity	NPC21638
0.6652	Remote Similarity	NPC19175
0.6651	Remote Similarity	NPC311357
0.6651	Remote Similarity	NPC329329
0.6651	Remote Similarity	NPC24228
0.6651	Remote Similarity	NPC317709
0.6637	Remote Similarity	NPC148124
0.6635	Remote Similarity	NPC230098
0.6634	Remote Similarity	NPC256288
0.6633	Remote Similarity	NPC472102
0.6633	Remote Similarity	NPC309531
0.662	Remote Similarity	NPC193906
0.662	Remote Similarity	NPC23080
0.6617	Remote Similarity	NPC293255

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473005 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	198
0.1-0.2	681
0.2-0.3	794
0.3-0.4	1519
0.4-0.5	2929
0.5-0.6	2572
0.6-0.7	453
0.7-0.8	15
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
0.726	Intermediate Similarity	NPD7064	Clinical (unspecified phase)
0.724	Intermediate Similarity	NPD6457	Approved
0.7214	Intermediate Similarity	NPD6608	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD6533	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD6238	Discontinued
0.7123	Intermediate Similarity	NPD8027	Approved
0.7113	Intermediate Similarity	NPD5186	Approved
0.7113	Intermediate Similarity	NPD5183	Approved
0.7107	Intermediate Similarity	NPD5312	Approved
0.7107	Intermediate Similarity	NPD5313	Approved
0.7083	Intermediate Similarity	NPD7559	Phase 2
0.7062	Intermediate Similarity	NPD6644	Discontinued
0.7044	Intermediate Similarity	NPD5620	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD8025	Phase 2
0.702	Intermediate Similarity	NPD5600	Discontinued
0.698	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD8016	Phase 3
0.6866	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD7281	Phase 3
0.6847	Remote Similarity	NPD7280	Phase 3
0.6842	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD8359	Phase 2
0.6806	Remote Similarity	NPD6357	Discontinued
0.6804	Remote Similarity	NPD5967	Approved
0.68	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD7248	Discontinued
0.6777	Remote Similarity	NPD5071	Phase 2
0.6766	Remote Similarity	NPD5334	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6756	Remote Similarity	NPD7820	Phase 3
0.6736	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD7110	Phase 1
0.6733	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD7126	Discontinued
0.6717	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD7255	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD8358	Approved
0.6696	Remote Similarity	NPD3437	Discontinued
0.6683	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD4166	Phase 2
0.6667	Remote Similarity	NPD7805	Phase 3
0.6667	Remote Similarity	NPD5561	Approved
0.6667	Remote Similarity	NPD5294	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5562	Approved
0.6651	Remote Similarity	NPD7626	Approved
0.6651	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD7627	Approved
0.665	Remote Similarity	NPD7479	Phase 2
0.6633	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD3983	Phase 3
0.6617	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD3641	Approved
0.6615	Remote Similarity	NPD3639	Approved
0.6615	Remote Similarity	NPD3640	Phase 3
0.6608	Remote Similarity	NPD3912	Discontinued
0.6605	Remote Similarity	NPD6321	Discontinued
0.6602	Remote Similarity	NPD8064	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD5617	Suspended
0.6592	Remote Similarity	NPD5025	Approved
0.6589	Remote Similarity	NPD7811	Phase 3
0.6589	Remote Similarity	NPD7810	Phase 3
0.6578	Remote Similarity	NPD7753	Approved
0.6578	Remote Similarity	NPD7752	Approved
0.656	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD6861	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD7291	Discontinued
0.6553	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD7190	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD4885	Approved
0.655	Remote Similarity	NPD6107	Approved
0.655	Remote Similarity	NPD7426	Phase 1
0.6549	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD6478	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD4981	Phase 2
0.6537	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD4796	Discontinued
0.6532	Remote Similarity	NPD7225	Discontinued
0.6531	Remote Similarity	NPD7298	Approved
0.6528	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD5582	Discontinued
0.6526	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6523	Remote Similarity	NPD8460	Approved
0.6523	Remote Similarity	NPD8459	Approved
0.6522	Remote Similarity	NPD4078	Clinical (unspecified phase)
0.652	Remote Similarity	NPD7556	Discontinued
0.652	Remote Similarity	NPD3793	Phase 3
0.6518	Remote Similarity	NPD8149	Discontinued
0.6514	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD6876	Approved
0.6513	Remote Similarity	NPD6875	Approved
0.6512	Remote Similarity	NPD6874	Approved
0.651	Remote Similarity	NPD4584	Approved
0.65	Remote Similarity	NPD4154	Approved
0.6498	Remote Similarity	NPD6790	Phase 1
0.6493	Remote Similarity	NPD5994	Discontinued
0.6493	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD6997	Phase 2
0.649	Remote Similarity	NPD6618	Phase 2
0.649	Remote Similarity	NPD6853	Approved
0.649	Remote Similarity	NPD6851	Approved
0.6481	Remote Similarity	NPD7797	Approved
0.6481	Remote Similarity	NPD7796	Approved
0.6473	Remote Similarity	NPD5293	Phase 2
0.6471	Remote Similarity	NPD4498	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6645	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD3591	Approved
0.6471	Remote Similarity	NPD3592	Approved
0.6468	Remote Similarity	NPD3511	Discontinued
0.6463	Remote Similarity	NPD7955	Approved
0.6463	Remote Similarity	NPD7956	Approved
0.6456	Remote Similarity	NPD6878	Phase 2
0.6456	Remote Similarity	NPD6879	Phase 2
0.6456	Remote Similarity	NPD6211	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD5112	Approved
0.6445	Remote Similarity	NPD5114	Approved
0.6445	Remote Similarity	NPD5113	Approved
0.6443	Remote Similarity	NPD1670	Discontinued
0.6442	Remote Similarity	NPD7877	Suspended
0.6441	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD6250	Discontinued
0.6432	Remote Similarity	NPD19	Approved
0.6432	Remote Similarity	NPD1742	Approved
0.6432	Remote Similarity	NPD1743	Approved
0.6431	Remote Similarity	NPD8466	Approved
0.6431	Remote Similarity	NPD8465	Approved
0.6431	Remote Similarity	NPD8467	Approved
0.6429	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD3037	Phase 1
0.6422	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD8311	Discontinued
0.6419	Remote Similarity	NPD5515	Phase 2
0.6418	Remote Similarity	NPD5823	Approved
0.6418	Remote Similarity	NPD6037	Discontinued
0.6414	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.6407	Remote Similarity	NPD7186	Phase 3
0.6403	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.64	Remote Similarity	NPD7803	Approved
0.6398	Remote Similarity	NPD3349	Phase 2
0.6389	Remote Similarity	NPD8363	Approved
0.6389	Remote Similarity	NPD8364	Approved
0.6389	Remote Similarity	NPD4420	Approved
0.6384	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD6625	Approved
0.638	Remote Similarity	NPD7043	Discontinued
0.6378	Remote Similarity	NPD5811	Approved
0.6377	Remote Similarity	NPD6297	Approved
0.6373	Remote Similarity	NPD2248	Approved
0.6373	Remote Similarity	NPD5997	Discontinued
0.6373	Remote Similarity	NPD2246	Approved
0.6373	Remote Similarity	NPD7598	Phase 2
0.6373	Remote Similarity	NPD3124	Discontinued
0.6371	Remote Similarity	NPD4846	Phase 2
0.6368	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD8245	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD2971	Approved
0.6364	Remote Similarity	NPD2968	Approved
0.6364	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD3965	Phase 1
0.6359	Remote Similarity	NPD7427	Discontinued
0.6359	Remote Similarity	NPD8156	Discontinued
0.6354	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD4515	Suspended
0.6347	Remote Similarity	NPD5005	Approved
0.6347	Remote Similarity	NPD5006	Approved
0.6338	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD6905	Phase 2
0.6332	Remote Similarity	NPD8425	Approved
0.6332	Remote Similarity	NPD8426	Approved
0.633	Remote Similarity	NPD743	Approved
0.633	Remote Similarity	NPD8164	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD4710	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD6040	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD1307	Phase 2
0.6318	Remote Similarity	NPD1309	Phase 2
0.6318	Remote Similarity	NPD7560	Approved
0.6313	Remote Similarity	NPD4772	Phase 2
0.6313	Remote Similarity	NPD4201	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD4773	Phase 2
0.6311	Remote Similarity	NPD8099	Discontinued
0.6311	Remote Similarity	NPD8251	Approved
0.6311	Remote Similarity	NPD8252	Approved
0.6304	Remote Similarity	NPD8427	Approved
0.6304	Remote Similarity	NPD8429	Approved
0.6304	Remote Similarity	NPD8428	Approved
0.6301	Remote Similarity	NPD3416	Discontinued

Structure

NPC473005 OpenBabel07101718332D 50 59 0 0 1 0 0 0 0 0999 V2000 6.9753 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -7.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 -1.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 -5.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 -4.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3231 -2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -3.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1924 -2.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8004 -3.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -4.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -2.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3073 -2.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3282 -2.8897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1895 -1.6081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8002 -3.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 -0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 -3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -3.5336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2362 -0.9522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7736 -2.5684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3939 -1.4954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1263 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -3.2123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3472 -0.8395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9232 -2.2632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 -1.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 -2.5585 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 5.7222 -1.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -5.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 1.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 -3.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -2.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 23 2 0 0 0 0 11 31 1 0 0 0 0 12 24 2 0 0 0 0 12 32 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 13 1 1 0 0 0 25 27 1 0 0 0 0 26 14 1 6 0 0 0 26 28 1 0 0 0 0 27 19 1 6 0 0 0 27 33 1 0 0 0 0 28 20 1 6 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 15 1 6 0 0 0 33 43 1 0 0 0 0 34 16 1 6 0 0 0 34 44 1 0 0 0 0 35 39 1 1 0 0 0 35 49 1 0 0 0 0 36 40 1 6 0 0 0 36 50 1 0 0 0 0 37 39 1 0 0 0 0 37 43 1 0 0 0 0 37 45 2 0 0 0 0 38 40 1 0 0 0 0 38 44 1 0 0 0 0 38 46 2 0 0 0 0 39 29 1 1 0 0 0 40 30 1 6 0 0 0 41 42 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3597661
ZINC

Physicochemical Properties

Molecular Weight:	676.33
ALogP:	-1.1976
MLogP:	4.76
XLogP:	3.772
# Rotatable Bonds:	10
Polar Surface Area:	102.26
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	8
# Heavy Atoms:	50

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