NPASS Natural Product

Natural Product: NPC54395

Natural Product ID:	NPC54395
Common Name:	Chiisanoside
IUPAC Name:
Synonyms:	Chiisanoside
Molecular Formula:	C48H74O19
Standard InCHIKey:	JVLBOZIUMGNKQW-JBPVHNHLSA-N
Standard InCHI:	InChI=1S/C48H74O19/c1-19(2)22-9-12-48(14-13-45(6)24(30(22)48)15-25-40-46(45,7)11-10-23(20(3)4)47(40,8)28(50)16-29(51)63-25)44(60)67-43-37(58)34(55)32(53)27(65-43)18-61-41-38(59)35(56)39(26(17-49)64-41)66-42-36(57)33(54)31(52)21(5)62-42/h21-28,30-43,49-50,52-59H,1,3,9-18H2,2,4-8H3/t21-,22-,23-,24+,25+,26+,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,45+,46+,47+,48-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@H]([C@]5([C@H]3[C@@H](C4)OC(=O)C[C@H]5O)C)C(=C)C)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO31494	Acanthopanax senticosus	NA	NA	NA		PMID[17125224]
NPO30633	Acanthopanax sessiliflorus	NA	NA	NA	Fruits	PMID[22691179]
NPO30633	Acanthopanax sessiliflorus	NA	NA	NA		TCM_Taiwan*
NPO30633	Acanthopanax sessiliflorus	NA	NA	NA		HerDing*
NPO31494	Acanthopanax senticosus	NA	NA	NA		TCM_Taiwan*
NPO31494	Acanthopanax senticosus	NA	NA	NA		HerDing*
NPO11809	Eleutherococcus sessiliflorus	Species	Araliaceae	Eukaryota		TCMID*
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	8
Others	1

Activity Type	# Activity
Cell Line	8
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2797	Individual Protein	Pancreatic lipase	Homo sapiens	Inhibition	=	56.1	%	17125224
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	<	10000	nM	22691179
NPT83	Cell Line	MCF7	Homo sapiens	IC50	<	10000	nM	22691179
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	<	10000	nM	22691179
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	<	10000	nM	22691179
NPT165	Cell Line	HeLa	Homo sapiens	IC50	<	10000	nM	22691179
NPT65	Cell Line	HepG2	Homo sapiens	IC50	<	10000	nM	22691179
NPT373	Cell Line	SK-MEL-5	Homo sapiens	IC50	<	10000	nM	22691179
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	50000	nM	22691179

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 NPC54395 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	190
0.1-0.2	1270
0.2-0.3	3760
0.3-0.4	7796
0.4-0.5	7989
0.5-0.6	4196
0.6-0.7	3432
0.7-0.8	1607
0.8-0.85	431
0.85-0.9	193
0.9-0.95	13
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
0.9813	High Similarity	NPC156651
0.981	High Similarity	NPC470543
0.9717	High Similarity	NPC146563
0.9537	High Similarity	NPC137414
0.9537	High Similarity	NPC469823
0.9537	High Similarity	NPC469820
0.9528	High Similarity	NPC204392
0.9528	High Similarity	NPC91838
0.9528	High Similarity	NPC275668
0.9528	High Similarity	NPC1876
0.9528	High Similarity	NPC11035
0.9528	High Similarity	NPC240734
0.9439	High Similarity	NPC243572
0.9364	High Similarity	NPC469822
0.934	High Similarity	NPC473844
0.934	High Similarity	NPC51947
0.9333	High Similarity	NPC287269
0.9266	High Similarity	NPC469821
0.9245	High Similarity	NPC88744
0.9167	High Similarity	NPC272242
0.9159	High Similarity	NPC240125
0.9159	High Similarity	NPC91583
0.9115	High Similarity	NPC470478
0.9	High Similarity	NPC102619
0.9	High Similarity	NPC73986
0.8962	High Similarity	NPC469827
0.8952	High Similarity	NPC94919
0.8919	High Similarity	NPC475486
0.8919	High Similarity	NPC164389
0.8889	High Similarity	NPC224414
0.885	High Similarity	NPC105800
0.885	High Similarity	NPC232237
0.8839	High Similarity	NPC75287
0.8839	High Similarity	NPC305267
0.8839	High Similarity	NPC291903
0.8839	High Similarity	NPC472718
0.8839	High Similarity	NPC37134
0.8839	High Similarity	NPC26626
0.8839	High Similarity	NPC288205
0.8839	High Similarity	NPC476992
0.8839	High Similarity	NPC51465
0.8818	High Similarity	NPC274833
0.8803	High Similarity	NPC273962
0.8772	High Similarity	NPC207738
0.8761	High Similarity	NPC473824
0.8761	High Similarity	NPC470876
0.8761	High Similarity	NPC33012
0.8761	High Similarity	NPC286457
0.8761	High Similarity	NPC185466
0.8761	High Similarity	NPC475209
0.8761	High Similarity	NPC475119
0.8761	High Similarity	NPC473452
0.8761	High Similarity	NPC309223
0.8761	High Similarity	NPC102505
0.8761	High Similarity	NPC323359
0.8761	High Similarity	NPC8524
0.8761	High Similarity	NPC475514
0.8761	High Similarity	NPC123522
0.8761	High Similarity	NPC300419
0.8761	High Similarity	NPC85154
0.8761	High Similarity	NPC220160
0.8761	High Similarity	NPC69811
0.8761	High Similarity	NPC104137
0.8761	High Similarity	NPC191827
0.8739	High Similarity	NPC101744
0.8739	High Similarity	NPC473373
0.8739	High Similarity	NPC102439
0.8739	High Similarity	NPC475516
0.8739	High Similarity	NPC109079
0.8739	High Similarity	NPC104071
0.8739	High Similarity	NPC10320
0.8739	High Similarity	NPC1046
0.8739	High Similarity	NPC207845
0.8739	High Similarity	NPC472719
0.8739	High Similarity	NPC79718
0.8739	High Similarity	NPC80843
0.8739	High Similarity	NPC139044
0.8739	High Similarity	NPC469946
0.8739	High Similarity	NPC324875
0.8739	High Similarity	NPC104400
0.8739	High Similarity	NPC233003
0.8739	High Similarity	NPC276093
0.8739	High Similarity	NPC292677
0.8739	High Similarity	NPC257468
0.8739	High Similarity	NPC475504
0.8739	High Similarity	NPC471383
0.8727	High Similarity	NPC106760
0.8716	High Similarity	NPC469826
0.8696	High Similarity	NPC142151
0.8696	High Similarity	NPC153673
0.8696	High Similarity	NPC37860
0.8696	High Similarity	NPC110385
0.8696	High Similarity	NPC473645
0.8696	High Similarity	NPC267694
0.8696	High Similarity	NPC144644
0.8684	High Similarity	NPC239293
0.8684	High Similarity	NPC473459
0.8684	High Similarity	NPC237191
0.8661	High Similarity	NPC309714
0.8661	High Similarity	NPC96641
0.8661	High Similarity	NPC475467
0.8661	High Similarity	NPC151543
0.8661	High Similarity	NPC114304
0.8661	High Similarity	NPC258885
0.8661	High Similarity	NPC133818
0.8661	High Similarity	NPC241909
0.8661	High Similarity	NPC295823
0.8661	High Similarity	NPC323341
0.8661	High Similarity	NPC134835
0.8661	High Similarity	NPC475208
0.8661	High Similarity	NPC192600
0.8661	High Similarity	NPC251263
0.8661	High Similarity	NPC155410
0.8661	High Similarity	NPC114287
0.8661	High Similarity	NPC150400
0.8661	High Similarity	NPC163183
0.8661	High Similarity	NPC473343
0.8661	High Similarity	NPC46665
0.8661	High Similarity	NPC166422
0.8661	High Similarity	NPC473826
0.8661	High Similarity	NPC238935
0.8661	High Similarity	NPC124296
0.8661	High Similarity	NPC174720
0.8661	High Similarity	NPC477074
0.8661	High Similarity	NPC73318
0.8661	High Similarity	NPC251309
0.8661	High Similarity	NPC219180
0.8661	High Similarity	NPC475287
0.8649	High Similarity	NPC250481
0.8649	High Similarity	NPC285410
0.8649	High Similarity	NPC31839
0.8649	High Similarity	NPC263827
0.8649	High Similarity	NPC65167
0.8649	High Similarity	NPC164419
0.8636	High Similarity	NPC469825
0.8636	High Similarity	NPC8431
0.8624	High Similarity	NPC234160
0.8621	High Similarity	NPC293031
0.8621	High Similarity	NPC275225
0.8621	High Similarity	NPC475182
0.8621	High Similarity	NPC51099
0.8621	High Similarity	NPC68767
0.8609	High Similarity	NPC473386
0.8609	High Similarity	NPC25663
0.8609	High Similarity	NPC471577
0.8609	High Similarity	NPC135849
0.8609	High Similarity	NPC51564
0.8596	High Similarity	NPC471580
0.8584	High Similarity	NPC79643
0.8584	High Similarity	NPC202828
0.8584	High Similarity	NPC57484
0.8584	High Similarity	NPC305981
0.8584	High Similarity	NPC67857
0.8584	High Similarity	NPC476068
0.8584	High Similarity	NPC471550
0.8584	High Similarity	NPC261506
0.8584	High Similarity	NPC60557
0.8584	High Similarity	NPC76972
0.8584	High Similarity	NPC123199
0.8584	High Similarity	NPC224381
0.8584	High Similarity	NPC294453
0.8584	High Similarity	NPC70809
0.8584	High Similarity	NPC227551
0.8584	High Similarity	NPC293330
0.8584	High Similarity	NPC54636
0.8584	High Similarity	NPC204414
0.8584	High Similarity	NPC65105
0.8584	High Similarity	NPC71065
0.8584	High Similarity	NPC309907
0.8584	High Similarity	NPC4328
0.8584	High Similarity	NPC473714
0.8584	High Similarity	NPC250247
0.8584	High Similarity	NPC473882
0.8584	High Similarity	NPC161717
0.8584	High Similarity	NPC475160
0.8584	High Similarity	NPC100639
0.8584	High Similarity	NPC475140
0.8584	High Similarity	NPC41061
0.8584	High Similarity	NPC469782
0.8584	High Similarity	NPC298034
0.8584	High Similarity	NPC119592
0.8584	High Similarity	NPC236638
0.8584	High Similarity	NPC43550
0.8584	High Similarity	NPC471385
0.8571	High Similarity	NPC139894
0.8571	High Similarity	NPC473383
0.8571	High Similarity	NPC48249
0.8559	High Similarity	NPC164194
0.8559	High Similarity	NPC90856
0.8559	High Similarity	NPC127056
0.8559	High Similarity	NPC242611
0.8559	High Similarity	NPC129340
0.8559	High Similarity	NPC475296
0.8559	High Similarity	NPC130229
0.8559	High Similarity	NPC270667
0.8559	High Similarity	NPC29069
0.8559	High Similarity	NPC269095
0.8559	High Similarity	NPC78046
0.8559	High Similarity	NPC136877
0.8559	High Similarity	NPC56713

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC54395 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	196
0.1-0.2	2096
0.2-0.3	3912
0.3-0.4	1913
0.4-0.5	560
0.5-0.6	303
0.6-0.7	142
0.7-0.8	36
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9	High Similarity	NPD8133	Approved
0.8167	Intermediate Similarity	NPD8328	Phase 3
0.812	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7982	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7946	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD8294	Approved
0.7917	Intermediate Similarity	NPD8377	Approved
0.7851	Intermediate Similarity	NPD8296	Approved
0.7851	Intermediate Similarity	NPD8335	Approved
0.7851	Intermediate Similarity	NPD8380	Approved
0.7851	Intermediate Similarity	NPD8379	Approved
0.7851	Intermediate Similarity	NPD8378	Approved
0.784	Intermediate Similarity	NPD7319	Approved
0.7742	Intermediate Similarity	NPD7507	Approved
0.7705	Intermediate Similarity	NPD8033	Approved
0.7652	Intermediate Similarity	NPD6412	Phase 2
0.7619	Intermediate Similarity	NPD7736	Approved
0.7593	Intermediate Similarity	NPD8034	Phase 2
0.7593	Intermediate Similarity	NPD8035	Phase 2
0.7523	Intermediate Similarity	NPD8171	Discontinued
0.7459	Intermediate Similarity	NPD7328	Approved
0.7459	Intermediate Similarity	NPD7327	Approved
0.7436	Intermediate Similarity	NPD6686	Approved
0.7402	Intermediate Similarity	NPD8293	Discontinued
0.7398	Intermediate Similarity	NPD7516	Approved
0.7358	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.728	Intermediate Similarity	NPD8513	Phase 3
0.728	Intermediate Similarity	NPD8515	Approved
0.728	Intermediate Similarity	NPD8516	Approved
0.728	Intermediate Similarity	NPD8517	Approved
0.7222	Intermediate Similarity	NPD6370	Approved
0.7143	Intermediate Similarity	NPD7503	Approved
0.7109	Intermediate Similarity	NPD7492	Approved
0.7063	Intermediate Similarity	NPD6059	Approved
0.7063	Intermediate Similarity	NPD6054	Approved
0.7063	Intermediate Similarity	NPD6319	Approved
0.7054	Intermediate Similarity	NPD6616	Approved
0.7	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7078	Approved
0.6911	Remote Similarity	NPD8297	Approved
0.6911	Remote Similarity	NPD6882	Approved
0.6897	Remote Similarity	NPD7638	Approved
0.688	Remote Similarity	NPD6940	Discontinued
0.6875	Remote Similarity	NPD6015	Approved
0.6875	Remote Similarity	NPD6016	Approved
0.6857	Remote Similarity	NPD6115	Approved
0.6857	Remote Similarity	NPD6697	Approved
0.6857	Remote Similarity	NPD6118	Approved
0.6857	Remote Similarity	NPD6114	Approved
0.6842	Remote Similarity	NPD7748	Approved
0.6838	Remote Similarity	NPD7640	Approved
0.6838	Remote Similarity	NPD7639	Approved
0.6825	Remote Similarity	NPD6009	Approved
0.6825	Remote Similarity	NPD7115	Discovery
0.6822	Remote Similarity	NPD5988	Approved
0.681	Remote Similarity	NPD7902	Approved
0.6762	Remote Similarity	NPD6116	Phase 1
0.6754	Remote Similarity	NPD6399	Phase 3
0.672	Remote Similarity	NPD4632	Approved
0.6697	Remote Similarity	NPD3669	Approved
0.6697	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD6675	Approved
0.6694	Remote Similarity	NPD7128	Approved
0.6694	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD6402	Approved
0.6694	Remote Similarity	NPD5739	Approved
0.6667	Remote Similarity	NPD6372	Approved
0.6667	Remote Similarity	NPD6117	Approved
0.6667	Remote Similarity	NPD6373	Approved
0.6667	Remote Similarity	NPD7515	Phase 2
0.6641	Remote Similarity	NPD6067	Discontinued
0.6585	Remote Similarity	NPD7320	Approved
0.6585	Remote Similarity	NPD6899	Approved
0.6585	Remote Similarity	NPD6881	Approved
0.6567	Remote Similarity	NPD6033	Approved
0.656	Remote Similarity	NPD6649	Approved
0.656	Remote Similarity	NPD6650	Approved
0.656	Remote Similarity	NPD8130	Phase 1
0.6552	Remote Similarity	NPD7900	Approved
0.6552	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD1780	Approved
0.6514	Remote Similarity	NPD1779	Approved
0.6504	Remote Similarity	NPD5701	Approved
0.6504	Remote Similarity	NPD5697	Approved
0.6489	Remote Similarity	NPD6921	Approved
0.648	Remote Similarity	NPD7290	Approved
0.648	Remote Similarity	NPD4634	Approved
0.648	Remote Similarity	NPD7102	Approved
0.648	Remote Similarity	NPD6883	Approved
0.6476	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD8450	Suspended
0.6446	Remote Similarity	NPD7632	Discontinued
0.6429	Remote Similarity	NPD6617	Approved
0.6429	Remote Similarity	NPD6869	Approved
0.6429	Remote Similarity	NPD6847	Approved
0.6422	Remote Similarity	NPD6928	Phase 2
0.64	Remote Similarity	NPD6013	Approved
0.64	Remote Similarity	NPD6012	Approved
0.64	Remote Similarity	NPD6014	Approved
0.6391	Remote Similarity	NPD7604	Phase 2
0.6387	Remote Similarity	NPD6083	Phase 2
0.6387	Remote Similarity	NPD6084	Phase 2
0.6377	Remote Similarity	NPD8449	Approved
0.637	Remote Similarity	NPD8074	Phase 3
0.6364	Remote Similarity	NPD5983	Phase 2
0.6349	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD5328	Approved
0.6339	Remote Similarity	NPD4786	Approved
0.6333	Remote Similarity	NPD4225	Approved
0.6324	Remote Similarity	NPD8336	Approved
0.6324	Remote Similarity	NPD8337	Approved
0.632	Remote Similarity	NPD6011	Approved
0.6299	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD6336	Discontinued
0.629	Remote Similarity	NPD6008	Approved
0.6273	Remote Similarity	NPD7525	Registered
0.6261	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD7625	Phase 1
0.625	Remote Similarity	NPD4755	Approved
0.625	Remote Similarity	NPD4788	Approved
0.6239	Remote Similarity	NPD6079	Approved
0.6239	Remote Similarity	NPD7637	Suspended
0.6239	Remote Similarity	NPD6411	Approved
0.6228	Remote Similarity	NPD3618	Phase 1
0.6186	Remote Similarity	NPD4202	Approved
0.6183	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6168	Remote Similarity	NPD1811	Approved
0.6168	Remote Similarity	NPD1810	Approved
0.6161	Remote Similarity	NPD3667	Approved
0.6148	Remote Similarity	NPD4700	Approved
0.6148	Remote Similarity	NPD5286	Approved
0.6148	Remote Similarity	NPD5285	Approved
0.6148	Remote Similarity	NPD4696	Approved
0.6143	Remote Similarity	NPD8338	Approved
0.6132	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6132	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6124	Remote Similarity	NPD6053	Discontinued
0.6121	Remote Similarity	NPD5737	Approved
0.6121	Remote Similarity	NPD6672	Approved
0.6119	Remote Similarity	NPD8266	Approved
0.6119	Remote Similarity	NPD8268	Approved
0.6119	Remote Similarity	NPD8269	Approved
0.6119	Remote Similarity	NPD8267	Approved
0.6115	Remote Similarity	NPD5956	Approved
0.6111	Remote Similarity	NPD3703	Phase 2
0.6111	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6107	Remote Similarity	NPD6274	Approved
0.6102	Remote Similarity	NPD7983	Approved
0.609	Remote Similarity	NPD7101	Approved
0.609	Remote Similarity	NPD7100	Approved
0.6087	Remote Similarity	NPD7521	Approved
0.6087	Remote Similarity	NPD7334	Approved
0.6087	Remote Similarity	NPD6409	Approved
0.6087	Remote Similarity	NPD7146	Approved
0.6087	Remote Similarity	NPD5330	Approved
0.6087	Remote Similarity	NPD6684	Approved
0.6083	Remote Similarity	NPD5695	Phase 3
0.6068	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6068	Remote Similarity	NPD6101	Approved
0.6066	Remote Similarity	NPD5696	Approved
0.6048	Remote Similarity	NPD5211	Phase 2
0.6048	Remote Similarity	NPD5226	Approved
0.6048	Remote Similarity	NPD5224	Approved
0.6048	Remote Similarity	NPD5225	Approved
0.6048	Remote Similarity	NPD4633	Approved
0.6036	Remote Similarity	NPD7645	Phase 2
0.6033	Remote Similarity	NPD5221	Approved
0.6033	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6033	Remote Similarity	NPD5222	Approved
0.6033	Remote Similarity	NPD4697	Phase 3
0.6032	Remote Similarity	NPD4768	Approved
0.6032	Remote Similarity	NPD4767	Approved
0.6017	Remote Similarity	NPD46	Approved
0.6017	Remote Similarity	NPD6698	Approved
0.6015	Remote Similarity	NPD6335	Approved
0.6	Remote Similarity	NPD6908	Approved
0.6	Remote Similarity	NPD5175	Approved
0.6	Remote Similarity	NPD5174	Approved
0.6	Remote Similarity	NPD6909	Approved
0.6	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.5985	Remote Similarity	NPD6868	Approved
0.5984	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.5984	Remote Similarity	NPD5173	Approved
0.5983	Remote Similarity	NPD6903	Approved
0.5969	Remote Similarity	NPD6371	Approved
0.5968	Remote Similarity	NPD5223	Approved
0.5968	Remote Similarity	NPD1700	Approved
0.5963	Remote Similarity	NPD3702	Approved
0.5956	Remote Similarity	NPD8080	Discontinued
0.5952	Remote Similarity	NPD4056	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD4057	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD5141	Approved
0.595	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.594	Remote Similarity	NPD6317	Approved
0.5938	Remote Similarity	NPD4730	Approved
0.5938	Remote Similarity	NPD4729	Approved

Structure

CID54395 OpenBabel06191715392D 67 74 0 0 1 0 0 0 0 0999 V2000 -1.6372 2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 5.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 4.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -7.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 5.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 -0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 3.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 4.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -6.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1372 1.5555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7810 3.8185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6005 2.1201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1357 3.7674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8180 1.4169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6808 4.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3773 5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.4510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7764 -6.0265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8180 -1.4169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3697 -5.1130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6361 -0.9446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4541 1.4169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9574 -4.3040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6361 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4541 0.4723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6361 1.8892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0868 3.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6361 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9520 -4.4085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8180 0.4723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8180 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 1.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2947 2.4802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8300 4.1275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0653 0.4728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 5.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 5.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -6.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -5.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -1.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 1.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -3.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -0.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 -5.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 4.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 0.4723 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 1.6361 2.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 19 1 0 0 0 0 3 20 2 0 0 0 0 4 20 1 0 0 0 0 6 45 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 46 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 48 1 0 0 0 0 15 24 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 49 1 0 0 0 0 18 61 1 0 0 0 0 20 23 1 0 0 0 0 21 5 1 6 0 0 0 21 31 1 0 0 0 0 21 62 1 0 0 0 0 22 19 1 1 0 0 0 22 30 1 0 0 0 0 23 47 1 6 0 0 0 24 30 1 0 0 0 0 24 45 1 1 0 0 0 25 15 1 1 0 0 0 25 40 1 0 0 0 0 25 63 1 0 0 0 0 26 17 1 6 0 0 0 26 39 1 0 0 0 0 26 64 1 0 0 0 0 27 18 1 6 0 0 0 27 32 1 0 0 0 0 27 65 1 0 0 0 0 28 47 1 1 0 0 0 28 50 1 0 0 0 0 29 51 2 0 0 0 0 29 63 1 0 0 0 0 30 48 1 6 0 0 0 31 33 1 0 0 0 0 31 52 1 1 0 0 0 32 34 1 0 0 0 0 32 53 1 1 0 0 0 33 36 1 0 0 0 0 33 54 1 6 0 0 0 34 37 1 0 0 0 0 34 55 1 6 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 56 1 6 0 0 0 36 42 1 0 0 0 0 36 57 1 6 0 0 0 37 43 1 0 0 0 0 37 58 1 1 0 0 0 38 41 1 0 0 0 0 38 59 1 1 0 0 0 39 66 1 1 0 0 0 40 46 1 6 0 0 0 40 47 1 0 0 0 0 41 61 1 6 0 0 0 41 64 1 0 0 0 0 42 62 1 0 0 0 0 42 66 1 1 0 0 0 43 65 1 0 0 0 0 43 67 1 6 0 0 0 44 60 2 0 0 0 0 44 67 1 0 0 0 0 45 46 1 6 0 0 0 46 7 1 6 0 0 0 47 8 1 6 0 0 0 48 44 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21626427
ChEMBL	CHEMBL507957
ZINC

Physicochemical Properties

Molecular Weight:	954.48
ALogP:	-2.4457
MLogP:	4.65
XLogP:	2.493
# Rotatable Bonds:	27
Polar Surface Area:	301.05
# H-Bond Aceptor:	19
# H-Bond Donor:	10
# Rings:	8
# Heavy Atoms:	67

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