NPASS Natural Product

Natural Product: NPC250956

Natural Product ID:	NPC250956
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C34H52O10
Standard InCHIKey:	RXBPTSDQBCRGFU-ZMRUMRKBSA-N
Standard InCHI:	InChI=1S/C34H52O10/c1-18(35)42-26-15-24-29(3,4)44-28(38)16-27(43-19(2)36)33(24,9)23-12-13-31(7)21(10-11-22(31)32(23,26)8)20-14-25(37)34(40,41-17-20)30(5,6)39/h11,20-21,23-27,37,39-40H,10,12-17H2,1-9H3/t20-,21+,23+,24+,25-,26-,27+,31+,32+,33-,34+/m1/s1
Canonical SMILES:	CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C[C@@H]([C@@]2([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)[C@H]1CO[C@]([C@@H](C1)O)(O)C(O)(C)C)C)OC(=O)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
NPO3063	Aphanamixis grandifolia	Species	Meliaceae	Eukaryota	Fruits			PMID[23772699]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	670	nM	15620238
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	1530	nM	25899335

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 NPC250956 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	165
0.1-0.2	897
0.2-0.3	2955
0.3-0.4	5186
0.4-0.5	9984
0.5-0.6	4326
0.6-0.7	4079
0.7-0.8	2918
0.8-0.85	353
0.85-0.9	25
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9706	High Similarity	NPC218853
0.8932	High Similarity	NPC470053
0.8857	High Similarity	NPC472655
0.8835	High Similarity	NPC470054
0.8824	High Similarity	NPC470066
0.8824	High Similarity	NPC470067
0.8716	High Similarity	NPC234042
0.8716	High Similarity	NPC152117
0.8692	High Similarity	NPC258323
0.8641	High Similarity	NPC470068
0.8636	High Similarity	NPC255017
0.8624	High Similarity	NPC250481
0.8624	High Similarity	NPC285410
0.8624	High Similarity	NPC263827
0.8611	High Similarity	NPC477070
0.8611	High Similarity	NPC477069
0.8559	High Similarity	NPC473882
0.8559	High Similarity	NPC116024
0.8545	High Similarity	NPC243572
0.8545	High Similarity	NPC470543
0.8532	High Similarity	NPC154856
0.8532	High Similarity	NPC52241
0.8532	High Similarity	NPC129340
0.8532	High Similarity	NPC475317
0.8532	High Similarity	NPC101450
0.8519	High Similarity	NPC295389
0.8496	Intermediate Similarity	NPC239293
0.8468	Intermediate Similarity	NPC251309
0.8455	Intermediate Similarity	NPC31839
0.8455	Intermediate Similarity	NPC272242
0.8455	Intermediate Similarity	NPC477073
0.844	Intermediate Similarity	NPC265655
0.8426	Intermediate Similarity	NPC293512
0.8426	Intermediate Similarity	NPC469318
0.8426	Intermediate Similarity	NPC473173
0.8421	Intermediate Similarity	NPC477071
0.8411	Intermediate Similarity	NPC470061
0.8411	Intermediate Similarity	NPC470058
0.8411	Intermediate Similarity	NPC470059
0.8411	Intermediate Similarity	NPC470060
0.8411	Intermediate Similarity	NPC470064
0.8411	Intermediate Similarity	NPC470057
0.8411	Intermediate Similarity	NPC470062
0.8411	Intermediate Similarity	NPC470043
0.8393	Intermediate Similarity	NPC472274
0.8393	Intermediate Similarity	NPC54395
0.8381	Intermediate Similarity	NPC167974
0.8378	Intermediate Similarity	NPC210420
0.8378	Intermediate Similarity	NPC80843
0.8378	Intermediate Similarity	NPC474265
0.8378	Intermediate Similarity	NPC1046
0.8378	Intermediate Similarity	NPC130427
0.8378	Intermediate Similarity	NPC233003
0.8378	Intermediate Similarity	NPC46388
0.8378	Intermediate Similarity	NPC48249
0.8378	Intermediate Similarity	NPC37739
0.8364	Intermediate Similarity	NPC90630
0.8364	Intermediate Similarity	NPC475243
0.8364	Intermediate Similarity	NPC242611
0.8364	Intermediate Similarity	NPC475134
0.8364	Intermediate Similarity	NPC475563
0.8364	Intermediate Similarity	NPC470065
0.8364	Intermediate Similarity	NPC274507
0.835	Intermediate Similarity	NPC473415
0.835	Intermediate Similarity	NPC469329
0.835	Intermediate Similarity	NPC37787
0.835	Intermediate Similarity	NPC180557
0.835	Intermediate Similarity	NPC30677
0.8349	Intermediate Similarity	NPC472217
0.8349	Intermediate Similarity	NPC472219
0.8349	Intermediate Similarity	NPC472218
0.8349	Intermediate Similarity	NPC195708
0.8349	Intermediate Similarity	NPC469845
0.8348	Intermediate Similarity	NPC471406
0.8333	Intermediate Similarity	NPC297179
0.8333	Intermediate Similarity	NPC470587
0.8333	Intermediate Similarity	NPC473199
0.8319	Intermediate Similarity	NPC244127
0.8318	Intermediate Similarity	NPC218513
0.8318	Intermediate Similarity	NPC55954
0.8304	Intermediate Similarity	NPC47063
0.8304	Intermediate Similarity	NPC238935
0.8304	Intermediate Similarity	NPC138334
0.8304	Intermediate Similarity	NPC477074
0.8304	Intermediate Similarity	NPC269315
0.8304	Intermediate Similarity	NPC271138
0.8304	Intermediate Similarity	NPC189884
0.8304	Intermediate Similarity	NPC102619
0.8304	Intermediate Similarity	NPC204458
0.8304	Intermediate Similarity	NPC475208
0.8288	Intermediate Similarity	NPC211798
0.8288	Intermediate Similarity	NPC473481
0.8288	Intermediate Similarity	NPC475668
0.8288	Intermediate Similarity	NPC235841
0.8288	Intermediate Similarity	NPC473921
0.8288	Intermediate Similarity	NPC475480
0.8288	Intermediate Similarity	NPC292196
0.8288	Intermediate Similarity	NPC11035
0.8288	Intermediate Similarity	NPC297208
0.8288	Intermediate Similarity	NPC108748
0.8288	Intermediate Similarity	NPC30397
0.8288	Intermediate Similarity	NPC190837
0.8288	Intermediate Similarity	NPC191763
0.8286	Intermediate Similarity	NPC119036
0.8273	Intermediate Similarity	NPC137917
0.8273	Intermediate Similarity	NPC237503
0.8273	Intermediate Similarity	NPC5475
0.8273	Intermediate Similarity	NPC472216
0.8273	Intermediate Similarity	NPC118225
0.8273	Intermediate Similarity	NPC41405
0.8273	Intermediate Similarity	NPC173905
0.8273	Intermediate Similarity	NPC306746
0.8273	Intermediate Similarity	NPC284828
0.8273	Intermediate Similarity	NPC204407
0.8273	Intermediate Similarity	NPC167383
0.8273	Intermediate Similarity	NPC57362
0.8252	Intermediate Similarity	NPC240617
0.8246	Intermediate Similarity	NPC156651
0.8241	Intermediate Similarity	NPC475036
0.823	Intermediate Similarity	NPC164389
0.823	Intermediate Similarity	NPC474557
0.823	Intermediate Similarity	NPC220293
0.823	Intermediate Similarity	NPC475486
0.823	Intermediate Similarity	NPC243354
0.8224	Intermediate Similarity	NPC296879
0.8224	Intermediate Similarity	NPC471119
0.8224	Intermediate Similarity	NPC475558
0.8224	Intermediate Similarity	NPC473788
0.8214	Intermediate Similarity	NPC65590
0.8214	Intermediate Similarity	NPC161434
0.8214	Intermediate Similarity	NPC128925
0.8214	Intermediate Similarity	NPC100383
0.8214	Intermediate Similarity	NPC256798
0.8214	Intermediate Similarity	NPC116794
0.8214	Intermediate Similarity	NPC125923
0.8214	Intermediate Similarity	NPC470063
0.8214	Intermediate Similarity	NPC195132
0.8214	Intermediate Similarity	NPC212968
0.8214	Intermediate Similarity	NPC64106
0.8205	Intermediate Similarity	NPC156789
0.8198	Intermediate Similarity	NPC110139
0.8198	Intermediate Similarity	NPC474589
0.8198	Intermediate Similarity	NPC279554
0.8198	Intermediate Similarity	NPC475296
0.8198	Intermediate Similarity	NPC29069
0.8198	Intermediate Similarity	NPC78046
0.8198	Intermediate Similarity	NPC56713
0.8198	Intermediate Similarity	NPC136877
0.8198	Intermediate Similarity	NPC75747
0.8198	Intermediate Similarity	NPC90856
0.8198	Intermediate Similarity	NPC269095
0.8198	Intermediate Similarity	NPC5284
0.8198	Intermediate Similarity	NPC7870
0.8198	Intermediate Similarity	NPC476881
0.8198	Intermediate Similarity	NPC59804
0.8198	Intermediate Similarity	NPC474567
0.8198	Intermediate Similarity	NPC476884
0.8198	Intermediate Similarity	NPC68419
0.8198	Intermediate Similarity	NPC174679
0.8198	Intermediate Similarity	NPC476887
0.8198	Intermediate Similarity	NPC476882
0.8198	Intermediate Similarity	NPC199457
0.8198	Intermediate Similarity	NPC102914
0.8198	Intermediate Similarity	NPC108709
0.8198	Intermediate Similarity	NPC127056
0.8198	Intermediate Similarity	NPC476880
0.8198	Intermediate Similarity	NPC164194
0.8198	Intermediate Similarity	NPC476886
0.8198	Intermediate Similarity	NPC476883
0.8198	Intermediate Similarity	NPC476885
0.8198	Intermediate Similarity	NPC270667
0.8198	Intermediate Similarity	NPC220984
0.819	Intermediate Similarity	NPC473645
0.819	Intermediate Similarity	NPC472075
0.819	Intermediate Similarity	NPC267694
0.819	Intermediate Similarity	NPC144644
0.819	Intermediate Similarity	NPC142151
0.819	Intermediate Similarity	NPC472076
0.819	Intermediate Similarity	NPC153673
0.819	Intermediate Similarity	NPC110385
0.819	Intermediate Similarity	NPC241192
0.819	Intermediate Similarity	NPC37860
0.8182	Intermediate Similarity	NPC88744
0.8182	Intermediate Similarity	NPC284807
0.8182	Intermediate Similarity	NPC224414
0.8182	Intermediate Similarity	NPC38217
0.8182	Intermediate Similarity	NPC472988
0.8182	Intermediate Similarity	NPC28198
0.8182	Intermediate Similarity	NPC285576
0.8182	Intermediate Similarity	NPC177246
0.8182	Intermediate Similarity	NPC476123
0.8174	Intermediate Similarity	NPC86020
0.8174	Intermediate Similarity	NPC105800
0.8174	Intermediate Similarity	NPC204552
0.8174	Intermediate Similarity	NPC188667
0.8174	Intermediate Similarity	NPC232237
0.8174	Intermediate Similarity	NPC475632
0.8173	Intermediate Similarity	NPC279974
0.8165	Intermediate Similarity	NPC475494
0.8165	Intermediate Similarity	NPC477877

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC250956 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	167
0.1-0.2	1456
0.2-0.3	3645
0.3-0.4	2505
0.4-0.5	815
0.5-0.6	278
0.6-0.7	211
0.7-0.8	84
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
0.7946	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD7319	Approved
0.7731	Intermediate Similarity	NPD6319	Approved
0.7705	Intermediate Similarity	NPD7507	Approved
0.7699	Intermediate Similarity	NPD6686	Approved
0.7686	Intermediate Similarity	NPD8328	Phase 3
0.7672	Intermediate Similarity	NPD8133	Approved
0.7642	Intermediate Similarity	NPD8293	Discontinued
0.7623	Intermediate Similarity	NPD7492	Approved
0.7611	Intermediate Similarity	NPD6412	Phase 2
0.7586	Intermediate Similarity	NPD8297	Approved
0.7583	Intermediate Similarity	NPD6059	Approved
0.7583	Intermediate Similarity	NPD6054	Approved
0.7581	Intermediate Similarity	NPD7736	Approved
0.7561	Intermediate Similarity	NPD6616	Approved
0.7544	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7521	Intermediate Similarity	NPD8033	Approved
0.75	Intermediate Similarity	NPD7078	Approved
0.7479	Intermediate Similarity	NPD7115	Discovery
0.7477	Intermediate Similarity	NPD6399	Phase 3
0.7459	Intermediate Similarity	NPD6370	Approved
0.7438	Intermediate Similarity	NPD8377	Approved
0.7438	Intermediate Similarity	NPD8294	Approved
0.7436	Intermediate Similarity	NPD6882	Approved
0.7417	Intermediate Similarity	NPD7328	Approved
0.7417	Intermediate Similarity	NPD7327	Approved
0.7377	Intermediate Similarity	NPD6015	Approved
0.7377	Intermediate Similarity	NPD8378	Approved
0.7377	Intermediate Similarity	NPD8380	Approved
0.7377	Intermediate Similarity	NPD8335	Approved
0.7377	Intermediate Similarity	NPD8379	Approved
0.7377	Intermediate Similarity	NPD6016	Approved
0.7377	Intermediate Similarity	NPD8296	Approved
0.7373	Intermediate Similarity	NPD4632	Approved
0.7368	Intermediate Similarity	NPD6402	Approved
0.7368	Intermediate Similarity	NPD7128	Approved
0.7368	Intermediate Similarity	NPD5739	Approved
0.7368	Intermediate Similarity	NPD6675	Approved
0.7355	Intermediate Similarity	NPD7516	Approved
0.7333	Intermediate Similarity	NPD6009	Approved
0.7328	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD6372	Approved
0.7328	Intermediate Similarity	NPD6373	Approved
0.7317	Intermediate Similarity	NPD5988	Approved
0.7297	Intermediate Similarity	NPD7638	Approved
0.7241	Intermediate Similarity	NPD7320	Approved
0.7241	Intermediate Similarity	NPD6899	Approved
0.7241	Intermediate Similarity	NPD6881	Approved
0.7236	Intermediate Similarity	NPD8515	Approved
0.7236	Intermediate Similarity	NPD8517	Approved
0.7236	Intermediate Similarity	NPD8516	Approved
0.7236	Intermediate Similarity	NPD8513	Phase 3
0.7232	Intermediate Similarity	NPD7640	Approved
0.7232	Intermediate Similarity	NPD7639	Approved
0.7222	Intermediate Similarity	NPD8034	Phase 2
0.7222	Intermediate Similarity	NPD8035	Phase 2
0.7203	Intermediate Similarity	NPD8130	Phase 1
0.7203	Intermediate Similarity	NPD6649	Approved
0.7203	Intermediate Similarity	NPD6650	Approved
0.7155	Intermediate Similarity	NPD5697	Approved
0.7155	Intermediate Similarity	NPD5701	Approved
0.7143	Intermediate Similarity	NPD4225	Approved
0.7119	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD7290	Approved
0.7119	Intermediate Similarity	NPD4634	Approved
0.7119	Intermediate Similarity	NPD6883	Approved
0.7119	Intermediate Similarity	NPD7102	Approved
0.7097	Intermediate Similarity	NPD7503	Approved
0.7091	Intermediate Similarity	NPD7748	Approved
0.7069	Intermediate Similarity	NPD6008	Approved
0.7064	Intermediate Similarity	NPD6411	Approved
0.7059	Intermediate Similarity	NPD6869	Approved
0.7059	Intermediate Similarity	NPD6617	Approved
0.7059	Intermediate Similarity	NPD6847	Approved
0.7054	Intermediate Similarity	NPD6084	Phase 2
0.7054	Intermediate Similarity	NPD6083	Phase 2
0.7054	Intermediate Similarity	NPD7902	Approved
0.7048	Intermediate Similarity	NPD4786	Approved
0.7034	Intermediate Similarity	NPD6013	Approved
0.7034	Intermediate Similarity	NPD6012	Approved
0.7034	Intermediate Similarity	NPD6014	Approved
0.7031	Intermediate Similarity	NPD6033	Approved
0.7009	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD7604	Phase 2
0.6981	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD6371	Approved
0.696	Remote Similarity	NPD6921	Approved
0.696	Remote Similarity	NPD5983	Phase 2
0.6953	Remote Similarity	NPD8074	Phase 3
0.6949	Remote Similarity	NPD6011	Approved
0.6917	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD7515	Phase 2
0.6909	Remote Similarity	NPD7983	Approved
0.6909	Remote Similarity	NPD7637	Suspended
0.6903	Remote Similarity	NPD4755	Approved
0.6881	Remote Similarity	NPD5328	Approved
0.6881	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD6101	Approved
0.6875	Remote Similarity	NPD6336	Discontinued
0.6864	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6053	Discontinued
0.6857	Remote Similarity	NPD3667	Approved
0.6847	Remote Similarity	NPD4202	Approved
0.6838	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6827	Remote Similarity	NPD7525	Registered
0.6818	Remote Similarity	NPD6698	Approved
0.6818	Remote Similarity	NPD46	Approved
0.681	Remote Similarity	NPD7632	Discontinued
0.6796	Remote Similarity	NPD6114	Approved
0.6796	Remote Similarity	NPD6115	Approved
0.6796	Remote Similarity	NPD6118	Approved
0.6796	Remote Similarity	NPD6697	Approved
0.6786	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD7900	Approved
0.6783	Remote Similarity	NPD4700	Approved
0.6783	Remote Similarity	NPD4696	Approved
0.6783	Remote Similarity	NPD5285	Approved
0.6783	Remote Similarity	NPD5286	Approved
0.6759	Remote Similarity	NPD3618	Phase 1
0.6757	Remote Similarity	NPD6079	Approved
0.6726	Remote Similarity	NPD5695	Phase 3
0.6719	Remote Similarity	NPD6067	Discontinued
0.6699	Remote Similarity	NPD6116	Phase 1
0.6697	Remote Similarity	NPD7524	Approved
0.6696	Remote Similarity	NPD5696	Approved
0.6696	Remote Similarity	NPD5779	Approved
0.6696	Remote Similarity	NPD5778	Approved
0.6694	Remote Similarity	NPD6274	Approved
0.6667	Remote Similarity	NPD7100	Approved
0.6667	Remote Similarity	NPD5225	Approved
0.6667	Remote Similarity	NPD5224	Approved
0.6667	Remote Similarity	NPD5211	Phase 2
0.6667	Remote Similarity	NPD4633	Approved
0.6667	Remote Similarity	NPD5226	Approved
0.6667	Remote Similarity	NPD7101	Approved
0.6639	Remote Similarity	NPD4767	Approved
0.6639	Remote Similarity	NPD4768	Approved
0.6637	Remote Similarity	NPD5282	Discontinued
0.6636	Remote Similarity	NPD5737	Approved
0.6636	Remote Similarity	NPD6672	Approved
0.661	Remote Similarity	NPD5175	Approved
0.661	Remote Similarity	NPD5174	Approved
0.6606	Remote Similarity	NPD7334	Approved
0.6606	Remote Similarity	NPD6684	Approved
0.6606	Remote Similarity	NPD6409	Approved
0.6606	Remote Similarity	NPD5330	Approved
0.6606	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD7146	Approved
0.6606	Remote Similarity	NPD7521	Approved
0.6602	Remote Similarity	NPD6117	Approved
0.6587	Remote Similarity	NPD6335	Approved
0.6581	Remote Similarity	NPD5223	Approved
0.6579	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD4753	Phase 2
0.6574	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD6908	Approved
0.6562	Remote Similarity	NPD6909	Approved
0.6555	Remote Similarity	NPD5141	Approved
0.6541	Remote Similarity	NPD5956	Approved
0.6529	Remote Similarity	NPD4730	Approved
0.6529	Remote Similarity	NPD4729	Approved
0.6522	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD5221	Approved
0.6522	Remote Similarity	NPD5222	Approved
0.6522	Remote Similarity	NPD4697	Phase 3
0.6522	Remote Similarity	NPD7839	Suspended
0.6508	Remote Similarity	NPD6317	Approved
0.6508	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD6903	Approved
0.6486	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD6695	Phase 3
0.6481	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD3669	Approved
0.6471	Remote Similarity	NPD4754	Approved
0.6466	Remote Similarity	NPD5173	Approved
0.6457	Remote Similarity	NPD6314	Approved
0.6457	Remote Similarity	NPD6313	Approved
0.6455	Remote Similarity	NPD6098	Approved
0.6441	Remote Similarity	NPD5344	Discontinued
0.6429	Remote Similarity	NPD6904	Approved
0.6429	Remote Similarity	NPD6673	Approved
0.6429	Remote Similarity	NPD6868	Approved
0.6429	Remote Similarity	NPD6080	Approved
0.6423	Remote Similarity	NPD5250	Approved
0.6423	Remote Similarity	NPD5249	Phase 3
0.6423	Remote Similarity	NPD5247	Approved
0.6423	Remote Similarity	NPD5248	Approved
0.6423	Remote Similarity	NPD5251	Approved
0.6422	Remote Similarity	NPD3668	Phase 3
0.6422	Remote Similarity	NPD3665	Phase 1
0.6422	Remote Similarity	NPD3666	Approved
0.6422	Remote Similarity	NPD3133	Approved
0.641	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD8171	Discontinued
0.6396	Remote Similarity	NPD7750	Discontinued
0.6396	Remote Similarity	NPD3573	Approved
0.6393	Remote Similarity	NPD5128	Approved

Structure

NPC250956 OpenBabel07101718312D 44 48 0 0 1 0 0 0 0 0999 V2000 7.3386 2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -3.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3784 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6982 0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 0.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6037 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 2.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4726 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 -2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4726 2.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -3.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2653 1.3669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8745 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -0.3023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4726 -0.3023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6065 1.1977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4575 -1.7911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1349 -2.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 -0.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 0.6977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7405 0.6977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6065 -0.8023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4726 3.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -3.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 -3.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 2.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 0.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 2.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 -2.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6982 -1.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 31 1 0 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 35 2 0 0 0 0 18 42 1 0 0 0 0 19 36 2 0 0 0 0 19 43 1 0 0 0 0 20 14 1 1 0 0 0 20 21 1 0 0 0 0 21 31 1 6 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 32 1 1 0 0 0 23 33 1 0 0 0 0 24 29 1 0 0 0 0 24 33 1 1 0 0 0 25 34 1 6 0 0 0 25 37 1 0 0 0 0 26 32 1 6 0 0 0 26 42 1 0 0 0 0 27 33 1 6 0 0 0 27 43 1 0 0 0 0 28 38 2 0 0 0 0 28 44 1 0 0 0 0 29 44 1 0 0 0 0 30 34 1 0 0 0 0 30 39 1 0 0 0 0 31 7 1 6 0 0 0 32 8 1 1 0 0 0 33 9 1 1 0 0 0 34 40 1 1 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71726327
ChEMBL	CHEMBL2392316
ZINC

Physicochemical Properties

Molecular Weight:	620.36
ALogP:	0.7897
MLogP:	4.1
XLogP:	4.649
# Rotatable Bonds:	18
Polar Surface Area:	148.82
# H-Bond Aceptor:	10
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	44

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