NPASS Natural Product

Natural Product: NPC474680

Natural Product ID:	NPC474680
Common Name:	Methyl (2S,4As,4Br,8As,10As)-6-Hydroxy-2,4A,8A-Trimethyl-8-Methylidene-7-Oxo-3,4,4B,9,10,10A-Hexahydro-1H-Phenanthrene-2-Carboxylate
IUPAC Name:	methyl (2S,4aS,4bR,8aS,10aS)-6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
Synonyms:
Molecular Formula:	C20H28O4
Standard InCHIKey:	JLPXJRMPBYHMNC-DYWRSEPTSA-N
Standard InCHI:	InChI=1S/C20H28O4/c1-12-16(22)14(21)10-15-19(12,3)7-6-13-11-18(2,17(23)24-5)8-9-20(13,15)4/h10,13,15,21H,1,6-9,11H2,2-5H3/t13-,15-,18-,19+,20-/m0/s1
Canonical SMILES:	COC(=O)[C@@]1(C)CC[C@]2([C@H](C1)CC[C@]1([C@@H]2C=C(O)C(=O)C1=C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO9878	Dichapetalum gelonioides	Species	Dichapetalaceae	Eukaryota	Stem barks	Philippines		PMID[16562829]

Biological Activity

Activity Type	# Activity
ED50	9

Activity Type	# Activity
Cell Line	8
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	=	0.9	ug/ml	12617583
NPT2	Others	Unspecified		ED50	=	0.6	ug/ml	1431934
NPT2345	Cell Line	SW626	Homo sapiens	ED50	=	1.6	ug/ml	10.6019/CHEMBL1201861
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	=	1.6	ug/ml	PubChem BioAssay data set
NPT136	Cell Line	SK-N-SH	Homo sapiens	ED50	=	0.8	ug/ml	12643898
NPT1851	Cell Line	Col2	Homo sapiens	ED50	=	0.8	ug/ml	1336040
NPT91	Cell Line	KB	Homo sapiens	ED50	=	0.7	ug/ml	23316950
NPT91	Cell Line	KB	Homo sapiens	ED50	=	1.7	ug/ml	21146414
NPT91	Cell Line	KB	Homo sapiens	ED50	=	1.8	ug/ml	19908853

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 NPC474680 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	118
0.1-0.2	700
0.2-0.3	2814
0.3-0.4	7180
0.4-0.5	9323
0.5-0.6	5001
0.6-0.7	3913
0.7-0.8	1663
0.8-0.85	148
0.85-0.9	18
0.9-0.95	10
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9747	High Similarity	NPC105803
0.9268	High Similarity	NPC241512
0.9268	High Similarity	NPC6185
0.9241	High Similarity	NPC192329
0.907	High Similarity	NPC174167
0.907	High Similarity	NPC470036
0.9036	High Similarity	NPC132228
0.9036	High Similarity	NPC263997
0.9036	High Similarity	NPC8518
0.9012	High Similarity	NPC278459
0.9012	High Similarity	NPC55869
0.8966	High Similarity	NPC263780
0.8889	High Similarity	NPC108955
0.8837	High Similarity	NPC112454
0.8764	High Similarity	NPC777
0.875	High Similarity	NPC472300
0.875	High Similarity	NPC165711
0.8736	High Similarity	NPC474209
0.8736	High Similarity	NPC475823
0.8675	High Similarity	NPC103486
0.8642	High Similarity	NPC30321
0.8642	High Similarity	NPC74410
0.8625	High Similarity	NPC180886
0.8625	High Similarity	NPC92080
0.8621	High Similarity	NPC477973
0.8556	High Similarity	NPC147232
0.8554	High Similarity	NPC471898
0.8554	High Similarity	NPC474085
0.8554	High Similarity	NPC90055
0.8471	Intermediate Similarity	NPC96095
0.8452	Intermediate Similarity	NPC302661
0.8452	Intermediate Similarity	NPC238991
0.8434	Intermediate Similarity	NPC477057
0.8434	Intermediate Similarity	NPC104545
0.8434	Intermediate Similarity	NPC2482
0.8415	Intermediate Similarity	NPC476808
0.8415	Intermediate Similarity	NPC476810
0.8415	Intermediate Similarity	NPC321514
0.8395	Intermediate Similarity	NPC69143
0.8372	Intermediate Similarity	NPC133652
0.8372	Intermediate Similarity	NPC474537
0.8372	Intermediate Similarity	NPC29447
0.8353	Intermediate Similarity	NPC53733
0.8353	Intermediate Similarity	NPC102197
0.8353	Intermediate Similarity	NPC49019
0.8352	Intermediate Similarity	NPC295347
0.8333	Intermediate Similarity	NPC271652
0.8333	Intermediate Similarity	NPC225515
0.8333	Intermediate Similarity	NPC121984
0.8333	Intermediate Similarity	NPC99308
0.8316	Intermediate Similarity	NPC179208
0.8315	Intermediate Similarity	NPC476369
0.8315	Intermediate Similarity	NPC252737
0.8315	Intermediate Similarity	NPC476437
0.8313	Intermediate Similarity	NPC27817
0.8313	Intermediate Similarity	NPC199595
0.8295	Intermediate Similarity	NPC48107
0.8293	Intermediate Similarity	NPC97377
0.8293	Intermediate Similarity	NPC476811
0.8276	Intermediate Similarity	NPC229717
0.8276	Intermediate Similarity	NPC94666
0.8272	Intermediate Similarity	NPC192540
0.8272	Intermediate Similarity	NPC279666
0.8256	Intermediate Similarity	NPC237712
0.8242	Intermediate Similarity	NPC23170
0.8235	Intermediate Similarity	NPC69101
0.8235	Intermediate Similarity	NPC251779
0.8235	Intermediate Similarity	NPC100297
0.8235	Intermediate Similarity	NPC320514
0.8222	Intermediate Similarity	NPC230064
0.8222	Intermediate Similarity	NPC26865
0.8214	Intermediate Similarity	NPC476809
0.8214	Intermediate Similarity	NPC474956
0.8214	Intermediate Similarity	NPC18955
0.8214	Intermediate Similarity	NPC26139
0.8214	Intermediate Similarity	NPC37038
0.8202	Intermediate Similarity	NPC36668
0.8202	Intermediate Similarity	NPC65615
0.8202	Intermediate Similarity	NPC118011
0.8202	Intermediate Similarity	NPC68148
0.8202	Intermediate Similarity	NPC474700
0.8202	Intermediate Similarity	NPC5509
0.8202	Intermediate Similarity	NPC262043
0.8193	Intermediate Similarity	NPC260385
0.8193	Intermediate Similarity	NPC189485
0.8193	Intermediate Similarity	NPC198240
0.8193	Intermediate Similarity	NPC110094
0.8193	Intermediate Similarity	NPC280654
0.8193	Intermediate Similarity	NPC59436
0.8182	Intermediate Similarity	NPC477228
0.8182	Intermediate Similarity	NPC476409
0.8182	Intermediate Similarity	NPC136948
0.8172	Intermediate Similarity	NPC170131
0.8172	Intermediate Similarity	NPC208094
0.8171	Intermediate Similarity	NPC1254
0.8161	Intermediate Similarity	NPC469993
0.8161	Intermediate Similarity	NPC90287
0.8148	Intermediate Similarity	NPC183503
0.8148	Intermediate Similarity	NPC283908
0.8148	Intermediate Similarity	NPC476046
0.8148	Intermediate Similarity	NPC103958
0.8148	Intermediate Similarity	NPC241854
0.8148	Intermediate Similarity	NPC251970
0.8148	Intermediate Similarity	NPC161923
0.814	Intermediate Similarity	NPC200752
0.814	Intermediate Similarity	NPC168188
0.814	Intermediate Similarity	NPC470015
0.8132	Intermediate Similarity	NPC295643
0.8132	Intermediate Similarity	NPC272075
0.8132	Intermediate Similarity	NPC211230
0.8132	Intermediate Similarity	NPC476416
0.8132	Intermediate Similarity	NPC214756
0.8118	Intermediate Similarity	NPC147066
0.8118	Intermediate Similarity	NPC263272
0.8118	Intermediate Similarity	NPC267691
0.8118	Intermediate Similarity	NPC477372
0.8118	Intermediate Similarity	NPC327002
0.8118	Intermediate Similarity	NPC274050
0.8118	Intermediate Similarity	NPC162632
0.8118	Intermediate Similarity	NPC475833
0.8118	Intermediate Similarity	NPC116797
0.8118	Intermediate Similarity	NPC40228
0.8111	Intermediate Similarity	NPC46441
0.8111	Intermediate Similarity	NPC223093
0.8095	Intermediate Similarity	NPC327674
0.8095	Intermediate Similarity	NPC476177
0.8095	Intermediate Similarity	NPC231431
0.8095	Intermediate Similarity	NPC475681
0.809	Intermediate Similarity	NPC1753
0.809	Intermediate Similarity	NPC72397
0.809	Intermediate Similarity	NPC474474
0.809	Intermediate Similarity	NPC472870
0.809	Intermediate Similarity	NPC307298
0.809	Intermediate Similarity	NPC474511
0.809	Intermediate Similarity	NPC473229
0.8085	Intermediate Similarity	NPC478056
0.8072	Intermediate Similarity	NPC471899
0.8072	Intermediate Similarity	NPC471897
0.8072	Intermediate Similarity	NPC61952
0.8072	Intermediate Similarity	NPC107039
0.8068	Intermediate Similarity	NPC327115
0.8068	Intermediate Similarity	NPC324063
0.8068	Intermediate Similarity	NPC73038
0.8068	Intermediate Similarity	NPC322159
0.8065	Intermediate Similarity	NPC269492
0.8049	Intermediate Similarity	NPC175079
0.8049	Intermediate Similarity	NPC476795
0.8046	Intermediate Similarity	NPC144258
0.8046	Intermediate Similarity	NPC248758
0.8046	Intermediate Similarity	NPC156981
0.8043	Intermediate Similarity	NPC74751
0.8043	Intermediate Similarity	NPC474882
0.8043	Intermediate Similarity	NPC476415
0.8043	Intermediate Similarity	NPC474328
0.8041	Intermediate Similarity	NPC235889
0.8041	Intermediate Similarity	NPC213366
0.8023	Intermediate Similarity	NPC321289
0.8023	Intermediate Similarity	NPC73882
0.8023	Intermediate Similarity	NPC260956
0.8023	Intermediate Similarity	NPC327969
0.8022	Intermediate Similarity	NPC65120
0.8022	Intermediate Similarity	NPC473986
0.8022	Intermediate Similarity	NPC474525
0.8022	Intermediate Similarity	NPC233455
0.8022	Intermediate Similarity	NPC474018
0.8022	Intermediate Similarity	NPC145067
0.8022	Intermediate Similarity	NPC158030
0.8022	Intermediate Similarity	NPC4036
0.8	Intermediate Similarity	NPC472972
0.8	Intermediate Similarity	NPC267517
0.8	Intermediate Similarity	NPC305039
0.8	Intermediate Similarity	NPC469637
0.8	Intermediate Similarity	NPC326627
0.8	Intermediate Similarity	NPC472478
0.8	Intermediate Similarity	NPC469546
0.8	Intermediate Similarity	NPC310010
0.8	Intermediate Similarity	NPC474570
0.7979	Intermediate Similarity	NPC108078
0.7979	Intermediate Similarity	NPC473456
0.7978	Intermediate Similarity	NPC220930
0.7978	Intermediate Similarity	NPC181327
0.7978	Intermediate Similarity	NPC96496
0.7978	Intermediate Similarity	NPC272039
0.7978	Intermediate Similarity	NPC173089
0.7978	Intermediate Similarity	NPC158141
0.7959	Intermediate Similarity	NPC181265
0.7957	Intermediate Similarity	NPC139459
0.7955	Intermediate Similarity	NPC65661
0.7955	Intermediate Similarity	NPC189311
0.7955	Intermediate Similarity	NPC311702
0.7955	Intermediate Similarity	NPC255174
0.7955	Intermediate Similarity	NPC123319
0.7955	Intermediate Similarity	NPC76333
0.7955	Intermediate Similarity	NPC32037
0.7955	Intermediate Similarity	NPC469948
0.7955	Intermediate Similarity	NPC94531
0.7955	Intermediate Similarity	NPC470177
0.7955	Intermediate Similarity	NPC33663
0.7955	Intermediate Similarity	NPC323765
0.7955	Intermediate Similarity	NPC2709

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474680 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	125
0.1-0.2	1186
0.2-0.3	3455
0.3-0.4	2814
0.4-0.5	1010
0.5-0.6	273
0.6-0.7	156
0.7-0.8	126
0.8-0.85	14
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9125	High Similarity	NPD4695	Discontinued
0.8837	High Similarity	NPD7285	Clinical (unspecified phase)
0.8415	Intermediate Similarity	NPD3617	Approved
0.8295	Intermediate Similarity	NPD6672	Approved
0.8295	Intermediate Similarity	NPD5737	Approved
0.8172	Intermediate Similarity	NPD6083	Phase 2
0.8172	Intermediate Similarity	NPD6084	Phase 2
0.8152	Intermediate Similarity	NPD5695	Phase 3
0.8085	Intermediate Similarity	NPD5696	Approved
0.8046	Intermediate Similarity	NPD4197	Approved
0.8043	Intermediate Similarity	NPD7748	Approved
0.8022	Intermediate Similarity	NPD7515	Phase 2
0.8	Intermediate Similarity	NPD6904	Approved
0.8	Intermediate Similarity	NPD6673	Approved
0.8	Intermediate Similarity	NPD4753	Phase 2
0.8	Intermediate Similarity	NPD6080	Approved
0.7955	Intermediate Similarity	NPD5329	Approved
0.7935	Intermediate Similarity	NPD6399	Phase 3
0.7865	Intermediate Similarity	NPD6409	Approved
0.7865	Intermediate Similarity	NPD5330	Approved
0.7865	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD7146	Approved
0.7865	Intermediate Similarity	NPD6684	Approved
0.7865	Intermediate Similarity	NPD7521	Approved
0.7865	Intermediate Similarity	NPD7334	Approved
0.7865	Intermediate Similarity	NPD5690	Phase 2
0.7841	Intermediate Similarity	NPD3665	Phase 1
0.7841	Intermediate Similarity	NPD3133	Approved
0.7841	Intermediate Similarity	NPD3666	Approved
0.7826	Intermediate Similarity	NPD5693	Phase 1
0.7816	Intermediate Similarity	NPD3667	Approved
0.7816	Intermediate Similarity	NPD4223	Phase 3
0.7816	Intermediate Similarity	NPD4221	Approved
0.7789	Intermediate Similarity	NPD7902	Approved
0.7778	Intermediate Similarity	NPD3573	Approved
0.7766	Intermediate Similarity	NPD4629	Approved
0.7766	Intermediate Similarity	NPD5210	Approved
0.7717	Intermediate Similarity	NPD5692	Phase 3
0.77	Intermediate Similarity	NPD5697	Approved
0.7692	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6903	Approved
0.7684	Intermediate Similarity	NPD5221	Approved
0.7684	Intermediate Similarity	NPD5222	Approved
0.7684	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD7614	Phase 1
0.7667	Intermediate Similarity	NPD3618	Phase 1
0.7667	Intermediate Similarity	NPD5279	Phase 3
0.7667	Intermediate Similarity	NPD4694	Approved
0.7667	Intermediate Similarity	NPD5280	Approved
0.7667	Intermediate Similarity	NPD6098	Approved
0.764	Intermediate Similarity	NPD4786	Approved
0.7634	Intermediate Similarity	NPD5694	Approved
0.7634	Intermediate Similarity	NPD6050	Approved
0.7634	Intermediate Similarity	NPD5281	Approved
0.7634	Intermediate Similarity	NPD5284	Approved
0.7624	Intermediate Similarity	NPD6011	Approved
0.7624	Intermediate Similarity	NPD6899	Approved
0.7624	Intermediate Similarity	NPD6881	Approved
0.7614	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7604	Intermediate Similarity	NPD5173	Approved
0.76	Intermediate Similarity	NPD5739	Approved
0.76	Intermediate Similarity	NPD7128	Approved
0.76	Intermediate Similarity	NPD6675	Approved
0.76	Intermediate Similarity	NPD6402	Approved
0.7549	Intermediate Similarity	NPD6012	Approved
0.7549	Intermediate Similarity	NPD6014	Approved
0.7549	Intermediate Similarity	NPD6013	Approved
0.7525	Intermediate Similarity	NPD5701	Approved
0.75	Intermediate Similarity	NPD7732	Phase 3
0.75	Intermediate Similarity	NPD5208	Approved
0.75	Intermediate Similarity	NPD4697	Phase 3
0.7476	Intermediate Similarity	NPD6883	Approved
0.7476	Intermediate Similarity	NPD7290	Approved
0.7476	Intermediate Similarity	NPD7102	Approved
0.7474	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD7900	Approved
0.7473	Intermediate Similarity	NPD4688	Approved
0.7473	Intermediate Similarity	NPD4138	Approved
0.7473	Intermediate Similarity	NPD4623	Approved
0.7473	Intermediate Similarity	NPD4693	Phase 3
0.7473	Intermediate Similarity	NPD5205	Approved
0.7473	Intermediate Similarity	NPD4690	Approved
0.7473	Intermediate Similarity	NPD4519	Discontinued
0.7473	Intermediate Similarity	NPD4689	Approved
0.7451	Intermediate Similarity	NPD7320	Approved
0.7449	Intermediate Similarity	NPD5286	Approved
0.7449	Intermediate Similarity	NPD4696	Approved
0.7449	Intermediate Similarity	NPD5285	Approved
0.7447	Intermediate Similarity	NPD6079	Approved
0.7444	Intermediate Similarity	NPD3668	Phase 3
0.7423	Intermediate Similarity	NPD4755	Approved
0.7419	Intermediate Similarity	NPD5328	Approved
0.7404	Intermediate Similarity	NPD8130	Phase 1
0.7404	Intermediate Similarity	NPD6869	Approved
0.7404	Intermediate Similarity	NPD6649	Approved
0.7404	Intermediate Similarity	NPD6617	Approved
0.7404	Intermediate Similarity	NPD6847	Approved
0.7404	Intermediate Similarity	NPD6650	Approved
0.7396	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD5654	Approved
0.7379	Intermediate Similarity	NPD6373	Approved
0.7379	Intermediate Similarity	NPD6372	Approved
0.7374	Intermediate Similarity	NPD5223	Approved
0.7349	Intermediate Similarity	NPD4691	Approved
0.7342	Intermediate Similarity	NPD2664	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6882	Approved
0.7333	Intermediate Similarity	NPD8297	Approved
0.73	Intermediate Similarity	NPD5225	Approved
0.73	Intermediate Similarity	NPD5211	Phase 2
0.73	Intermediate Similarity	NPD4633	Approved
0.73	Intermediate Similarity	NPD5226	Approved
0.73	Intermediate Similarity	NPD5224	Approved
0.7273	Intermediate Similarity	NPD4195	Approved
0.7273	Intermediate Similarity	NPD4700	Approved
0.7264	Intermediate Similarity	NPD4632	Approved
0.7245	Intermediate Similarity	NPD5959	Approved
0.7241	Intermediate Similarity	NPD4756	Discovery
0.7238	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD4137	Phase 3
0.7228	Intermediate Similarity	NPD5174	Approved
0.7228	Intermediate Similarity	NPD5175	Approved
0.7188	Intermediate Similarity	NPD5133	Approved
0.7188	Intermediate Similarity	NPD4202	Approved
0.7174	Intermediate Similarity	NPD1694	Approved
0.7158	Intermediate Similarity	NPD5207	Approved
0.7157	Intermediate Similarity	NPD5141	Approved
0.7143	Intermediate Similarity	NPD4788	Approved
0.7143	Intermediate Similarity	NPD4747	Approved
0.713	Intermediate Similarity	NPD6868	Approved
0.713	Intermediate Similarity	NPD6274	Approved
0.7129	Intermediate Similarity	NPD5091	Approved
0.7113	Intermediate Similarity	NPD6001	Approved
0.7093	Intermediate Similarity	NPD4058	Approved
0.7083	Intermediate Similarity	NPD6411	Approved
0.7064	Intermediate Similarity	NPD6317	Approved
0.7064	Intermediate Similarity	NPD6009	Approved
0.7059	Intermediate Similarity	NPD4754	Approved
0.7019	Intermediate Similarity	NPD6614	Approved
0.7	Intermediate Similarity	NPD6314	Approved
0.7	Intermediate Similarity	NPD6313	Approved
0.7	Intermediate Similarity	NPD6335	Approved
0.7	Intermediate Similarity	NPD7638	Approved
0.6952	Remote Similarity	NPD5168	Approved
0.6952	Remote Similarity	NPD5128	Approved
0.6952	Remote Similarity	NPD4730	Approved
0.6952	Remote Similarity	NPD4729	Approved
0.6937	Remote Similarity	NPD7101	Approved
0.6937	Remote Similarity	NPD7100	Approved
0.6931	Remote Similarity	NPD7640	Approved
0.6931	Remote Similarity	NPD7639	Approved
0.6923	Remote Similarity	NPD4139	Approved
0.6923	Remote Similarity	NPD4692	Approved
0.6923	Remote Similarity	NPD4768	Approved
0.6923	Remote Similarity	NPD4767	Approved
0.6923	Remote Similarity	NPD6008	Approved
0.6909	Remote Similarity	NPD7115	Discovery
0.6875	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6101	Approved
0.6875	Remote Similarity	NPD6319	Approved
0.6867	Remote Similarity	NPD4224	Phase 2
0.6867	Remote Similarity	NPD3704	Approved
0.6857	Remote Similarity	NPD6412	Phase 2
0.6832	Remote Similarity	NPD4225	Approved
0.6822	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD5251	Approved
0.6822	Remote Similarity	NPD5169	Approved
0.6822	Remote Similarity	NPD4634	Approved
0.6822	Remote Similarity	NPD5250	Approved
0.6822	Remote Similarity	NPD5249	Phase 3
0.6822	Remote Similarity	NPD5248	Approved
0.6822	Remote Similarity	NPD5247	Approved
0.6822	Remote Similarity	NPD5135	Approved
0.6814	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD5983	Phase 2
0.6813	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD1696	Phase 3
0.6809	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD4096	Approved
0.6792	Remote Similarity	NPD6686	Approved
0.6771	Remote Similarity	NPD4518	Approved
0.6768	Remote Similarity	NPD5282	Discontinued
0.6765	Remote Similarity	NPD6404	Discontinued
0.6759	Remote Similarity	NPD5217	Approved
0.6759	Remote Similarity	NPD5216	Approved
0.6759	Remote Similarity	NPD5215	Approved
0.6759	Remote Similarity	NPD5127	Approved
0.6747	Remote Similarity	NPD7341	Phase 2
0.6742	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD8034	Phase 2
0.6735	Remote Similarity	NPD8035	Phase 2
0.6731	Remote Similarity	NPD6052	Approved
0.6706	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD4687	Approved
0.6705	Remote Similarity	NPD5733	Approved
0.6696	Remote Similarity	NPD7604	Phase 2
0.6667	Remote Similarity	NPD6081	Approved
0.6667	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5276	Approved
0.6667	Remote Similarity	NPD6908	Approved
0.6667	Remote Similarity	NPD7331	Phase 2

Structure

NPC474680 OpenBabel07101718192D 24 26 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 1 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 2 1 6 0 0 0 19 3 1 6 0 0 0 20 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11522808
ChEMBL	CHEMBL479286
ZINC

Physicochemical Properties

Molecular Weight:	332.20
ALogP:	1.437
MLogP:	3.22
XLogP:	4.597
# Rotatable Bonds:	7
Polar Surface Area:	63.6
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	24

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