NPASS Natural Product

Natural Product: NPC133506

Natural Product ID:	NPC133506
Common Name:	Asiaticoside B
IUPAC Name:
Synonyms:	asiaticoside B
Molecular Formula:	C37H54O9
Standard InCHIKey:	OICQARGRQPYOBP-CTECLONPSA-N
Standard InCHI:	InChI=1S/C37H54O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h10,13,18-19,21,23-24,26-28,30-32,39,41-42H,9,11-12,14-17H2,1-8H3/t19-,21-,23+,24+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+/m1/s1
Canonical SMILES:	CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)C=C(O[C@H]1C2)C(=O)C(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
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
NPO39	Actaea asiatica	Species	Ranunculaceae	Eukaryota	roots, rhizomes			PMID[17067171]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota				TCMID*

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
NPT2	Others	Unspecified		IC50	=	9740	nM	17067171
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	8320	nM	17067171

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 NPC133506 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	183
0.1-0.2	1150
0.2-0.3	3467
0.3-0.4	6357
0.4-0.5	9199
0.5-0.6	5243
0.6-0.7	3368
0.7-0.8	1744
0.8-0.85	173
0.85-0.9	4
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9732	High Similarity	NPC170814
0.8559	High Similarity	NPC472080
0.8547	High Similarity	NPC212660
0.8534	High Similarity	NPC260665
0.8522	High Similarity	NPC114188
0.8421	Intermediate Similarity	NPC295980
0.8417	Intermediate Similarity	NPC471406
0.8403	Intermediate Similarity	NPC239293
0.839	Intermediate Similarity	NPC207637
0.8387	Intermediate Similarity	NPC168899
0.8387	Intermediate Similarity	NPC293623
0.8387	Intermediate Similarity	NPC69273
0.8376	Intermediate Similarity	NPC144068
0.8374	Intermediate Similarity	NPC179261
0.8348	Intermediate Similarity	NPC476835
0.8347	Intermediate Similarity	NPC42675
0.8333	Intermediate Similarity	NPC234160
0.8333	Intermediate Similarity	NPC127530
0.832	Intermediate Similarity	NPC471407
0.8293	Intermediate Similarity	NPC177820
0.8293	Intermediate Similarity	NPC277191
0.8293	Intermediate Similarity	NPC475194
0.8293	Intermediate Similarity	NPC30188
0.8293	Intermediate Similarity	NPC190846
0.8291	Intermediate Similarity	NPC477253
0.8279	Intermediate Similarity	NPC475431
0.8261	Intermediate Similarity	NPC38217
0.8261	Intermediate Similarity	NPC472988
0.8261	Intermediate Similarity	NPC7213
0.8254	Intermediate Similarity	NPC241008
0.825	Intermediate Similarity	NPC475357
0.8246	Intermediate Similarity	NPC473199
0.8246	Intermediate Similarity	NPC242748
0.8211	Intermediate Similarity	NPC238005
0.8211	Intermediate Similarity	NPC227397
0.8211	Intermediate Similarity	NPC1980
0.8211	Intermediate Similarity	NPC141196
0.8211	Intermediate Similarity	NPC476542
0.8205	Intermediate Similarity	NPC250481
0.8205	Intermediate Similarity	NPC285410
0.8205	Intermediate Similarity	NPC470748
0.8205	Intermediate Similarity	NPC263827
0.8197	Intermediate Similarity	NPC275675
0.819	Intermediate Similarity	NPC154085
0.819	Intermediate Similarity	NPC43976
0.819	Intermediate Similarity	NPC125361
0.819	Intermediate Similarity	NPC296761
0.819	Intermediate Similarity	NPC51925
0.8189	Intermediate Similarity	NPC471855
0.8182	Intermediate Similarity	NPC473920
0.8182	Intermediate Similarity	NPC469756
0.8182	Intermediate Similarity	NPC292467
0.8182	Intermediate Similarity	NPC30483
0.8182	Intermediate Similarity	NPC319570
0.8182	Intermediate Similarity	NPC236973
0.8182	Intermediate Similarity	NPC32177
0.8182	Intermediate Similarity	NPC470897
0.8182	Intermediate Similarity	NPC55532
0.8167	Intermediate Similarity	NPC93883
0.8167	Intermediate Similarity	NPC203862
0.8151	Intermediate Similarity	NPC474557
0.8151	Intermediate Similarity	NPC74727
0.8151	Intermediate Similarity	NPC473882
0.8145	Intermediate Similarity	NPC7850
0.8145	Intermediate Similarity	NPC469842
0.8145	Intermediate Similarity	NPC471090
0.8145	Intermediate Similarity	NPC469841
0.8145	Intermediate Similarity	NPC6615
0.8136	Intermediate Similarity	NPC130427
0.8136	Intermediate Similarity	NPC471967
0.813	Intermediate Similarity	NPC216866
0.812	Intermediate Similarity	NPC129340
0.8115	Intermediate Similarity	NPC107607
0.8115	Intermediate Similarity	NPC475556
0.8115	Intermediate Similarity	NPC475629
0.8115	Intermediate Similarity	NPC72260
0.811	Intermediate Similarity	NPC213634
0.811	Intermediate Similarity	NPC173347
0.8099	Intermediate Similarity	NPC176005
0.8099	Intermediate Similarity	NPC218093
0.8087	Intermediate Similarity	NPC473923
0.8087	Intermediate Similarity	NPC473476
0.8083	Intermediate Similarity	NPC31797
0.8083	Intermediate Similarity	NPC5311
0.8083	Intermediate Similarity	NPC63609
0.8083	Intermediate Similarity	NPC310341
0.8083	Intermediate Similarity	NPC193382
0.8083	Intermediate Similarity	NPC99620
0.8083	Intermediate Similarity	NPC199428
0.808	Intermediate Similarity	NPC174367
0.808	Intermediate Similarity	NPC93368
0.808	Intermediate Similarity	NPC47113
0.808	Intermediate Similarity	NPC198714
0.8067	Intermediate Similarity	NPC477944
0.8067	Intermediate Similarity	NPC251309
0.8067	Intermediate Similarity	NPC73986
0.8051	Intermediate Similarity	NPC65167
0.8049	Intermediate Similarity	NPC169727
0.8049	Intermediate Similarity	NPC173555
0.8049	Intermediate Similarity	NPC231518
0.8049	Intermediate Similarity	NPC475219
0.8049	Intermediate Similarity	NPC241310
0.8049	Intermediate Similarity	NPC278163
0.8049	Intermediate Similarity	NPC314535
0.8049	Intermediate Similarity	NPC475590
0.8049	Intermediate Similarity	NPC194310
0.8049	Intermediate Similarity	NPC476545
0.8049	Intermediate Similarity	NPC412
0.8049	Intermediate Similarity	NPC476543
0.8049	Intermediate Similarity	NPC258789
0.8049	Intermediate Similarity	NPC47567
0.8049	Intermediate Similarity	NPC202051
0.8049	Intermediate Similarity	NPC258815
0.8049	Intermediate Similarity	NPC475419
0.8049	Intermediate Similarity	NPC474908
0.8049	Intermediate Similarity	NPC120390
0.8049	Intermediate Similarity	NPC131841
0.8049	Intermediate Similarity	NPC476544
0.8049	Intermediate Similarity	NPC187950
0.8049	Intermediate Similarity	NPC40749
0.8047	Intermediate Similarity	NPC231240
0.8047	Intermediate Similarity	NPC155529
0.8034	Intermediate Similarity	NPC265655
0.8033	Intermediate Similarity	NPC44899
0.8033	Intermediate Similarity	NPC279143
0.8033	Intermediate Similarity	NPC304260
0.8033	Intermediate Similarity	NPC81222
0.8033	Intermediate Similarity	NPC329905
0.8033	Intermediate Similarity	NPC258592
0.8033	Intermediate Similarity	NPC291820
0.8033	Intermediate Similarity	NPC29639
0.8033	Intermediate Similarity	NPC178548
0.8033	Intermediate Similarity	NPC5883
0.8031	Intermediate Similarity	NPC309096
0.8031	Intermediate Similarity	NPC54614
0.8031	Intermediate Similarity	NPC476966
0.8017	Intermediate Similarity	NPC77319
0.8017	Intermediate Similarity	NPC99728
0.8017	Intermediate Similarity	NPC50305
0.8017	Intermediate Similarity	NPC34390
0.8017	Intermediate Similarity	NPC309433
0.8017	Intermediate Similarity	NPC27507
0.8017	Intermediate Similarity	NPC477252
0.8017	Intermediate Similarity	NPC84987
0.8017	Intermediate Similarity	NPC471353
0.8017	Intermediate Similarity	NPC152615
0.8017	Intermediate Similarity	NPC244402
0.8017	Intermediate Similarity	NPC309034
0.8017	Intermediate Similarity	NPC477807
0.8017	Intermediate Similarity	NPC142066
0.8017	Intermediate Similarity	NPC471355
0.8017	Intermediate Similarity	NPC87250
0.8017	Intermediate Similarity	NPC157376
0.8017	Intermediate Similarity	NPC290693
0.8017	Intermediate Similarity	NPC158344
0.8017	Intermediate Similarity	NPC471354
0.8017	Intermediate Similarity	NPC473852
0.8017	Intermediate Similarity	NPC473469
0.8017	Intermediate Similarity	NPC471351
0.8017	Intermediate Similarity	NPC243196
0.8017	Intermediate Similarity	NPC474418
0.8017	Intermediate Similarity	NPC196429
0.8016	Intermediate Similarity	NPC152091
0.8	Intermediate Similarity	NPC31354
0.8	Intermediate Similarity	NPC106446
0.8	Intermediate Similarity	NPC471633
0.8	Intermediate Similarity	NPC31430
0.8	Intermediate Similarity	NPC69576
0.8	Intermediate Similarity	NPC187400
0.8	Intermediate Similarity	NPC221562
0.8	Intermediate Similarity	NPC165439
0.8	Intermediate Similarity	NPC173583
0.8	Intermediate Similarity	NPC477808
0.8	Intermediate Similarity	NPC158350
0.8	Intermediate Similarity	NPC470885
0.8	Intermediate Similarity	NPC84949
0.8	Intermediate Similarity	NPC477580
0.8	Intermediate Similarity	NPC85593
0.7984	Intermediate Similarity	NPC474423
0.7984	Intermediate Similarity	NPC193893
0.7984	Intermediate Similarity	NPC74259
0.7984	Intermediate Similarity	NPC28532
0.7984	Intermediate Similarity	NPC471965
0.7984	Intermediate Similarity	NPC316915
0.7984	Intermediate Similarity	NPC264336
0.7983	Intermediate Similarity	NPC210420
0.7983	Intermediate Similarity	NPC233003
0.7983	Intermediate Similarity	NPC474265
0.7982	Intermediate Similarity	NPC154452
0.7982	Intermediate Similarity	NPC312553
0.7982	Intermediate Similarity	NPC288694
0.7982	Intermediate Similarity	NPC159036
0.7967	Intermediate Similarity	NPC472257
0.7967	Intermediate Similarity	NPC135369
0.7967	Intermediate Similarity	NPC475136
0.7967	Intermediate Similarity	NPC475358
0.7967	Intermediate Similarity	NPC473566
0.7967	Intermediate Similarity	NPC470312
0.7967	Intermediate Similarity	NPC474466
0.7967	Intermediate Similarity	NPC476670

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC133506 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	1686
0.2-0.3	4049
0.3-0.4	2165
0.4-0.5	612
0.5-0.6	246
0.6-0.7	149
0.7-0.8	57
0.8-0.85	10
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.85	High Similarity	NPD7503	Approved
0.8115	Intermediate Similarity	NPD8377	Approved
0.8115	Intermediate Similarity	NPD8294	Approved
0.8095	Intermediate Similarity	NPD7736	Approved
0.8049	Intermediate Similarity	NPD8378	Approved
0.8049	Intermediate Similarity	NPD8033	Approved
0.8049	Intermediate Similarity	NPD8380	Approved
0.8049	Intermediate Similarity	NPD8379	Approved
0.8049	Intermediate Similarity	NPD8296	Approved
0.8049	Intermediate Similarity	NPD8335	Approved
0.8017	Intermediate Similarity	NPD6412	Phase 2
0.7951	Intermediate Similarity	NPD7327	Approved
0.7951	Intermediate Similarity	NPD7328	Approved
0.792	Intermediate Similarity	NPD8328	Phase 3
0.7886	Intermediate Similarity	NPD7516	Approved
0.7874	Intermediate Similarity	NPD8293	Discontinued
0.784	Intermediate Similarity	NPD6370	Approved
0.7833	Intermediate Similarity	NPD6882	Approved
0.7833	Intermediate Similarity	NPD8297	Approved
0.7731	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD6009	Approved
0.7717	Intermediate Similarity	NPD7492	Approved
0.768	Intermediate Similarity	NPD6319	Approved
0.768	Intermediate Similarity	NPD6054	Approved
0.7656	Intermediate Similarity	NPD6616	Approved
0.7656	Intermediate Similarity	NPD7507	Approved
0.7597	Intermediate Similarity	NPD7078	Approved
0.7581	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.754	Intermediate Similarity	NPD6059	Approved
0.75	Intermediate Similarity	NPD6899	Approved
0.75	Intermediate Similarity	NPD6881	Approved
0.75	Intermediate Similarity	NPD7604	Phase 2
0.7481	Intermediate Similarity	NPD7319	Approved
0.748	Intermediate Similarity	NPD4632	Approved
0.748	Intermediate Similarity	NPD6015	Approved
0.748	Intermediate Similarity	NPD6016	Approved
0.7479	Intermediate Similarity	NPD5739	Approved
0.7479	Intermediate Similarity	NPD6675	Approved
0.7479	Intermediate Similarity	NPD7128	Approved
0.7479	Intermediate Similarity	NPD6402	Approved
0.7459	Intermediate Similarity	NPD6649	Approved
0.7459	Intermediate Similarity	NPD8130	Phase 1
0.7459	Intermediate Similarity	NPD6650	Approved
0.7438	Intermediate Similarity	NPD6372	Approved
0.7438	Intermediate Similarity	NPD6373	Approved
0.7422	Intermediate Similarity	NPD5988	Approved
0.7417	Intermediate Similarity	NPD5697	Approved
0.7377	Intermediate Similarity	NPD7290	Approved
0.7377	Intermediate Similarity	NPD7102	Approved
0.7377	Intermediate Similarity	NPD6883	Approved
0.7355	Intermediate Similarity	NPD7320	Approved
0.7355	Intermediate Similarity	NPD6686	Approved
0.7339	Intermediate Similarity	NPD8133	Approved
0.7317	Intermediate Similarity	NPD6869	Approved
0.7317	Intermediate Similarity	NPD6847	Approved
0.7317	Intermediate Similarity	NPD6617	Approved
0.7295	Intermediate Similarity	NPD6013	Approved
0.7295	Intermediate Similarity	NPD6014	Approved
0.7295	Intermediate Similarity	NPD6012	Approved
0.7273	Intermediate Similarity	NPD5701	Approved
0.7213	Intermediate Similarity	NPD6011	Approved
0.7209	Intermediate Similarity	NPD5983	Phase 2
0.7179	Intermediate Similarity	NPD6084	Phase 2
0.7179	Intermediate Similarity	NPD6083	Phase 2
0.7121	Intermediate Similarity	NPD6336	Discontinued
0.704	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD7115	Discovery
0.7015	Intermediate Similarity	NPD6033	Approved
0.6983	Remote Similarity	NPD8171	Discontinued
0.6975	Remote Similarity	NPD7638	Approved
0.697	Remote Similarity	NPD6067	Discontinued
0.6967	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.696	Remote Similarity	NPD4634	Approved
0.6953	Remote Similarity	NPD6274	Approved
0.6923	Remote Similarity	NPD7101	Approved
0.6923	Remote Similarity	NPD7100	Approved
0.6917	Remote Similarity	NPD5286	Approved
0.6917	Remote Similarity	NPD7640	Approved
0.6917	Remote Similarity	NPD5285	Approved
0.6917	Remote Similarity	NPD4696	Approved
0.6917	Remote Similarity	NPD7639	Approved
0.6891	Remote Similarity	NPD4755	Approved
0.6864	Remote Similarity	NPD5695	Phase 3
0.6846	Remote Similarity	NPD6335	Approved
0.6833	Remote Similarity	NPD5696	Approved
0.6803	Remote Similarity	NPD5226	Approved
0.6803	Remote Similarity	NPD5211	Phase 2
0.6803	Remote Similarity	NPD5225	Approved
0.6803	Remote Similarity	NPD4633	Approved
0.6803	Remote Similarity	NPD5224	Approved
0.678	Remote Similarity	NPD7748	Approved
0.6777	Remote Similarity	NPD4700	Approved
0.6774	Remote Similarity	NPD6008	Approved
0.6769	Remote Similarity	NPD6317	Approved
0.675	Remote Similarity	NPD7902	Approved
0.6748	Remote Similarity	NPD5174	Approved
0.6748	Remote Similarity	NPD5175	Approved
0.6721	Remote Similarity	NPD5223	Approved
0.6718	Remote Similarity	NPD6313	Approved
0.6718	Remote Similarity	NPD6314	Approved
0.6694	Remote Similarity	NPD5141	Approved
0.6692	Remote Similarity	NPD6909	Approved
0.6692	Remote Similarity	NPD6908	Approved
0.6667	Remote Similarity	NPD4730	Approved
0.6667	Remote Similarity	NPD5956	Approved
0.6667	Remote Similarity	NPD4729	Approved
0.664	Remote Similarity	NPD4767	Approved
0.664	Remote Similarity	NPD4768	Approved
0.6638	Remote Similarity	NPD5737	Approved
0.6638	Remote Similarity	NPD6672	Approved
0.6614	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.661	Remote Similarity	NPD7515	Phase 2
0.6583	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD6904	Approved
0.6581	Remote Similarity	NPD6080	Approved
0.6581	Remote Similarity	NPD4753	Phase 2
0.6581	Remote Similarity	NPD6673	Approved
0.6571	Remote Similarity	NPD8449	Approved
0.6567	Remote Similarity	NPD8513	Phase 3
0.6565	Remote Similarity	NPD6868	Approved
0.6562	Remote Similarity	NPD5250	Approved
0.6562	Remote Similarity	NPD5247	Approved
0.6562	Remote Similarity	NPD5251	Approved
0.6562	Remote Similarity	NPD5249	Phase 3
0.6562	Remote Similarity	NPD5248	Approved
0.6555	Remote Similarity	NPD6399	Phase 3
0.6555	Remote Similarity	NPD4202	Approved
0.6554	Remote Similarity	NPD7625	Phase 1
0.6535	Remote Similarity	NPD5128	Approved
0.6532	Remote Similarity	NPD7632	Discontinued
0.6529	Remote Similarity	NPD5221	Approved
0.6529	Remote Similarity	NPD5222	Approved
0.6529	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD8450	Suspended
0.65	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.65	Remote Similarity	NPD7900	Approved
0.6496	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.648	Remote Similarity	NPD4754	Approved
0.6475	Remote Similarity	NPD5173	Approved
0.6471	Remote Similarity	NPD6079	Approved
0.6466	Remote Similarity	NPD7146	Approved
0.6466	Remote Similarity	NPD5330	Approved
0.6466	Remote Similarity	NPD7521	Approved
0.6466	Remote Similarity	NPD6684	Approved
0.6466	Remote Similarity	NPD7334	Approved
0.6466	Remote Similarity	NPD6409	Approved
0.6462	Remote Similarity	NPD6053	Discontinued
0.6446	Remote Similarity	NPD4629	Approved
0.6446	Remote Similarity	NPD5210	Approved
0.6444	Remote Similarity	NPD8515	Approved
0.6444	Remote Similarity	NPD8517	Approved
0.6444	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD8516	Approved
0.6441	Remote Similarity	NPD5328	Approved
0.6434	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD4225	Approved
0.6406	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD4697	Phase 3
0.6385	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6385	Remote Similarity	NPD5217	Approved
0.6385	Remote Similarity	NPD5215	Approved
0.6385	Remote Similarity	NPD5216	Approved
0.6356	Remote Similarity	NPD6903	Approved
0.6333	Remote Similarity	NPD5693	Phase 1
0.6333	Remote Similarity	NPD8035	Phase 2
0.6333	Remote Similarity	NPD8034	Phase 2
0.6333	Remote Similarity	NPD6050	Approved
0.6325	Remote Similarity	NPD6098	Approved
0.6325	Remote Similarity	NPD3618	Phase 1
0.6308	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD5135	Approved
0.6308	Remote Similarity	NPD5169	Approved
0.6293	Remote Similarity	NPD3666	Approved
0.6293	Remote Similarity	NPD3133	Approved
0.6293	Remote Similarity	NPD3665	Phase 1
0.6286	Remote Similarity	NPD8337	Approved
0.6286	Remote Similarity	NPD8336	Approved
0.626	Remote Similarity	NPD5127	Approved
0.625	Remote Similarity	NPD5692	Phase 3
0.6242	Remote Similarity	NPD7799	Discontinued
0.6239	Remote Similarity	NPD5329	Approved
0.6233	Remote Similarity	NPD6334	Approved
0.6233	Remote Similarity	NPD6333	Approved
0.623	Remote Similarity	NPD6001	Approved
0.6228	Remote Similarity	NPD6928	Phase 2
0.6228	Remote Similarity	NPD7525	Registered
0.6224	Remote Similarity	NPD8338	Approved
0.621	Remote Similarity	NPD5959	Approved
0.6202	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD5694	Approved
0.619	Remote Similarity	NPD5344	Discontinued
0.6183	Remote Similarity	NPD6371	Approved
0.6176	Remote Similarity	NPD4522	Approved
0.6167	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6159	Remote Similarity	NPD8080	Discontinued
0.6154	Remote Similarity	NPD7260	Phase 2
0.6154	Remote Similarity	NPD4786	Approved
0.6154	Remote Similarity	NPD4197	Approved
0.614	Remote Similarity	NPD4195	Approved
0.614	Remote Similarity	NPD7645	Phase 2

Structure

CID133506 OpenBabel06191715492D 46 52 0 0 1 0 0 0 0 0999 V2000 -4.2448 -4.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -2.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 -3.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -2.4490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1313 -2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 1.9596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2436 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -0.9796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8490 1.4704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8489 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 1.4703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8490 -1.4698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5469 -1.4697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1237 -2.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 2.8082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8641 2.8083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3740 1.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6974 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6979 -0.9796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8490 0.4901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6214 -3.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0031 -2.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 3.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 3.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 -1.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 1.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 4 20 1 0 0 0 0 5 33 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 34 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 29 1 0 0 0 0 19 3 1 6 0 0 0 19 28 1 0 0 0 0 20 38 2 0 0 0 0 20 44 1 0 0 0 0 21 30 1 0 0 0 0 21 39 1 6 0 0 0 22 29 1 0 0 0 0 22 45 1 0 0 0 0 23 14 1 1 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 33 1 0 0 0 0 24 36 1 1 0 0 0 25 34 1 0 0 0 0 25 37 1 0 0 0 0 26 33 1 0 0 0 0 26 46 1 1 0 0 0 27 35 1 1 0 0 0 27 44 1 0 0 0 0 28 35 1 1 0 0 0 29 40 2 0 0 0 0 30 31 1 0 0 0 0 30 41 1 1 0 0 0 31 32 1 0 0 0 0 31 42 1 6 0 0 0 32 43 1 0 0 0 0 32 46 1 1 0 0 0 34 35 1 6 0 0 0 35 8 1 1 0 0 0 36 37 1 6 0 0 0 37 15 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	16091660
ChEMBL	CHEMBL449193
ZINC

Physicochemical Properties

Molecular Weight:	642.38
ALogP:	-0.2143
MLogP:	4.54
XLogP:	4.932
# Rotatable Bonds:	17
Polar Surface Area:	131.75
# H-Bond Aceptor:	9
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	46

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