NPASS Natural Product

Natural Product: NPC475941

Natural Product ID:	NPC475941
Common Name:	14Beta,15Beta-Epoxy-3Beta-Hydroxy-9-Oxo-11(10->8)-Abeolanosta-24-Trans-En-26-Oic Acid
IUPAC Name:	(E,6R)-6-[(1'aR,3R,3'R,3aS,3'aR,6S,7aR,7'aS)-6-hydroxy-3',3a,3'a,7,7-pentamethyl-6'-oxospiro[1,2,4,5,6,7a-hexahydroindene-3,7'-1a,2,4,5-tetrahydroindeno[3,3a-b]oxirene]-3'-yl]-2-methylhept-2-enoic acid
Synonyms:
Molecular Formula:	C30H46O5
Standard InCHIKey:	IRAGGNASSAZGAD-IFYOZDGCSA-N
Standard InCHI:	InChI=1S/C30H46O5/c1-18(24(33)34)9-8-10-19(2)27(6)17-23-30(35-23)28(27,7)15-13-22(32)29(30)16-11-20-25(3,4)21(31)12-14-26(20,29)5/h9,19-21,23,31H,8,10-17H2,1-7H3,(H,33,34)/b18-9+/t19-,20+,21+,23-,26+,27-,28-,29-,30+/m1/s1
Canonical SMILES:	C/C(=CCC[C@H]([C@@]1(C)C[C@@H]2[C@@]3([C@]1(C)CCC(=O)[C@]13CC[C@@H]3[C@]1(C)CC[C@@H](C3(C)C)O)O2)C)/C(=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
NPO25515	Garcinia speciosa	Species	Clusiaceae	Eukaryota	barks			PMID[15620248]

Biological Activity

Activity Type	# Activity
GI50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	86400	nM	23777401
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	63800	nM	8946743
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	68600	nM	20627740

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 NPC475941 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	155
0.1-0.2	811
0.2-0.3	2929
0.3-0.4	5936
0.4-0.5	9358
0.5-0.6	4825
0.6-0.7	4480
0.7-0.8	2207
0.8-0.85	176
0.85-0.9	10
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC474901
0.9709	High Similarity	NPC475970
0.8739	High Similarity	NPC329736
0.8661	High Similarity	NPC61520
0.8641	High Similarity	NPC476274
0.8611	High Similarity	NPC179642
0.8559	High Similarity	NPC270929
0.8558	High Similarity	NPC476240
0.8558	High Similarity	NPC224720
0.8558	High Similarity	NPC476223
0.8545	High Similarity	NPC122056
0.8505	High Similarity	NPC220974
0.8496	Intermediate Similarity	NPC264954
0.8476	Intermediate Similarity	NPC136289
0.8462	Intermediate Similarity	NPC477521
0.8462	Intermediate Similarity	NPC473253
0.8455	Intermediate Similarity	NPC476163
0.844	Intermediate Similarity	NPC76084
0.8421	Intermediate Similarity	NPC474370
0.8396	Intermediate Similarity	NPC476237
0.8396	Intermediate Similarity	NPC72151
0.8393	Intermediate Similarity	NPC266728
0.8393	Intermediate Similarity	NPC49492
0.8381	Intermediate Similarity	NPC81530
0.8381	Intermediate Similarity	NPC282524
0.8378	Intermediate Similarity	NPC250109
0.8378	Intermediate Similarity	NPC962
0.8319	Intermediate Similarity	NPC470492
0.8319	Intermediate Similarity	NPC140055
0.8319	Intermediate Similarity	NPC471854
0.8319	Intermediate Similarity	NPC167606
0.8319	Intermediate Similarity	NPC286528
0.8319	Intermediate Similarity	NPC20302
0.8319	Intermediate Similarity	NPC470880
0.8302	Intermediate Similarity	NPC320447
0.8302	Intermediate Similarity	NPC477915
0.8291	Intermediate Similarity	NPC8369
0.8276	Intermediate Similarity	NPC153700
0.8276	Intermediate Similarity	NPC88326
0.8269	Intermediate Similarity	NPC475894
0.8269	Intermediate Similarity	NPC253826
0.8269	Intermediate Similarity	NPC474343
0.8246	Intermediate Similarity	NPC709
0.8246	Intermediate Similarity	NPC50774
0.823	Intermediate Similarity	NPC469794
0.823	Intermediate Similarity	NPC72772
0.8224	Intermediate Similarity	NPC470310
0.8224	Intermediate Similarity	NPC112009
0.8224	Intermediate Similarity	NPC36321
0.8224	Intermediate Similarity	NPC236390
0.8214	Intermediate Similarity	NPC317210
0.8214	Intermediate Similarity	NPC52634
0.8208	Intermediate Similarity	NPC475099
0.8208	Intermediate Similarity	NPC472924
0.8205	Intermediate Similarity	NPC204812
0.8205	Intermediate Similarity	NPC469789
0.819	Intermediate Similarity	NPC197386
0.8174	Intermediate Similarity	NPC476960
0.8173	Intermediate Similarity	NPC242848
0.8173	Intermediate Similarity	NPC29152
0.8173	Intermediate Similarity	NPC250757
0.8173	Intermediate Similarity	NPC301534
0.8165	Intermediate Similarity	NPC473284
0.8165	Intermediate Similarity	NPC470952
0.8165	Intermediate Similarity	NPC472925
0.8165	Intermediate Similarity	NPC44063
0.8158	Intermediate Similarity	NPC470493
0.8158	Intermediate Similarity	NPC183580
0.8158	Intermediate Similarity	NPC312824
0.8158	Intermediate Similarity	NPC243065
0.8158	Intermediate Similarity	NPC239273
0.8151	Intermediate Similarity	NPC470882
0.8151	Intermediate Similarity	NPC473265
0.8151	Intermediate Similarity	NPC287423
0.8148	Intermediate Similarity	NPC209502
0.8148	Intermediate Similarity	NPC204833
0.8142	Intermediate Similarity	NPC67259
0.8142	Intermediate Similarity	NPC147912
0.8142	Intermediate Similarity	NPC284915
0.8136	Intermediate Similarity	NPC81736
0.8136	Intermediate Similarity	NPC32868
0.8136	Intermediate Similarity	NPC8374
0.8136	Intermediate Similarity	NPC172154
0.8136	Intermediate Similarity	NPC241456
0.8131	Intermediate Similarity	NPC473424
0.8131	Intermediate Similarity	NPC204450
0.8131	Intermediate Similarity	NPC195290
0.8125	Intermediate Similarity	NPC71348
0.8125	Intermediate Similarity	NPC475524
0.8125	Intermediate Similarity	NPC285956
0.8125	Intermediate Similarity	NPC207251
0.8125	Intermediate Similarity	NPC100267
0.8125	Intermediate Similarity	NPC69291
0.812	Intermediate Similarity	NPC269642
0.8113	Intermediate Similarity	NPC470074
0.8113	Intermediate Similarity	NPC112167
0.8113	Intermediate Similarity	NPC201406
0.8113	Intermediate Similarity	NPC117685
0.8113	Intermediate Similarity	NPC306856
0.8113	Intermediate Similarity	NPC154072
0.8113	Intermediate Similarity	NPC287833
0.8113	Intermediate Similarity	NPC476303
0.8113	Intermediate Similarity	NPC266955
0.8108	Intermediate Similarity	NPC470496
0.8103	Intermediate Similarity	NPC109973
0.8103	Intermediate Similarity	NPC476962
0.8095	Intermediate Similarity	NPC156546
0.8095	Intermediate Similarity	NPC107243
0.8087	Intermediate Similarity	NPC311554
0.8087	Intermediate Similarity	NPC470420
0.8087	Intermediate Similarity	NPC257457
0.8077	Intermediate Similarity	NPC469599
0.8077	Intermediate Similarity	NPC476174
0.8073	Intermediate Similarity	NPC214264
0.8073	Intermediate Similarity	NPC150531
0.8073	Intermediate Similarity	NPC260268
0.8073	Intermediate Similarity	NPC48733
0.8073	Intermediate Similarity	NPC49958
0.8073	Intermediate Similarity	NPC50692
0.8073	Intermediate Similarity	NPC296945
0.8073	Intermediate Similarity	NPC476027
0.8073	Intermediate Similarity	NPC149047
0.8073	Intermediate Similarity	NPC171137
0.8073	Intermediate Similarity	NPC152695
0.8073	Intermediate Similarity	NPC202167
0.8073	Intermediate Similarity	NPC85829
0.8073	Intermediate Similarity	NPC302607
0.8073	Intermediate Similarity	NPC319077
0.8073	Intermediate Similarity	NPC97202
0.807	Intermediate Similarity	NPC298278
0.807	Intermediate Similarity	NPC196931
0.807	Intermediate Similarity	NPC148458
0.8067	Intermediate Similarity	NPC293112
0.8056	Intermediate Similarity	NPC176883
0.8056	Intermediate Similarity	NPC473283
0.8056	Intermediate Similarity	NPC329345
0.8056	Intermediate Similarity	NPC180204
0.8056	Intermediate Similarity	NPC140723
0.8056	Intermediate Similarity	NPC312900
0.8056	Intermediate Similarity	NPC311612
0.8056	Intermediate Similarity	NPC475526
0.8056	Intermediate Similarity	NPC475050
0.8053	Intermediate Similarity	NPC472929
0.8053	Intermediate Similarity	NPC312017
0.8053	Intermediate Similarity	NPC472926
0.8053	Intermediate Similarity	NPC9848
0.8051	Intermediate Similarity	NPC472768
0.8051	Intermediate Similarity	NPC11895
0.8037	Intermediate Similarity	NPC471412
0.8037	Intermediate Similarity	NPC118174
0.8037	Intermediate Similarity	NPC115899
0.8036	Intermediate Similarity	NPC43775
0.8036	Intermediate Similarity	NPC474315
0.8036	Intermediate Similarity	NPC472928
0.8036	Intermediate Similarity	NPC470960
0.8034	Intermediate Similarity	NPC470878
0.8034	Intermediate Similarity	NPC67569
0.8034	Intermediate Similarity	NPC473256
0.802	Intermediate Similarity	NPC104560
0.8019	Intermediate Similarity	NPC57079
0.8019	Intermediate Similarity	NPC478056
0.8019	Intermediate Similarity	NPC108368
0.8019	Intermediate Similarity	NPC252295
0.8019	Intermediate Similarity	NPC316598
0.8018	Intermediate Similarity	NPC170221
0.8018	Intermediate Similarity	NPC10064
0.8018	Intermediate Similarity	NPC2766
0.8018	Intermediate Similarity	NPC214644
0.8017	Intermediate Similarity	NPC475041
0.8017	Intermediate Similarity	NPC473203
0.8017	Intermediate Similarity	NPC472933
0.8	Intermediate Similarity	NPC195366
0.8	Intermediate Similarity	NPC473037
0.8	Intermediate Similarity	NPC470959
0.8	Intermediate Similarity	NPC13949
0.8	Intermediate Similarity	NPC328371
0.8	Intermediate Similarity	NPC114743
0.8	Intermediate Similarity	NPC472934
0.8	Intermediate Similarity	NPC220229
0.8	Intermediate Similarity	NPC477916
0.8	Intermediate Similarity	NPC475294
0.8	Intermediate Similarity	NPC471153
0.8	Intermediate Similarity	NPC83744
0.8	Intermediate Similarity	NPC185
0.8	Intermediate Similarity	NPC472927
0.8	Intermediate Similarity	NPC475060
0.8	Intermediate Similarity	NPC249954
0.8	Intermediate Similarity	NPC476965
0.7982	Intermediate Similarity	NPC201763
0.7982	Intermediate Similarity	NPC118911
0.7982	Intermediate Similarity	NPC235889
0.7982	Intermediate Similarity	NPC28656
0.7982	Intermediate Similarity	NPC238667
0.7982	Intermediate Similarity	NPC96268
0.7982	Intermediate Similarity	NPC13385
0.7982	Intermediate Similarity	NPC326542
0.7981	Intermediate Similarity	NPC184870
0.7981	Intermediate Similarity	NPC299100
0.7967	Intermediate Similarity	NPC469674
0.7966	Intermediate Similarity	NPC222688

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475941 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	158
0.1-0.2	1365
0.2-0.3	3561
0.3-0.4	2645
0.4-0.5	893
0.5-0.6	211
0.6-0.7	159
0.7-0.8	143
0.8-0.85	26
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8426	Intermediate Similarity	NPD7320	Approved
0.8319	Intermediate Similarity	NPD7115	Discovery
0.8257	Intermediate Similarity	NPD6899	Approved
0.8257	Intermediate Similarity	NPD6881	Approved
0.8241	Intermediate Similarity	NPD5739	Approved
0.8241	Intermediate Similarity	NPD6675	Approved
0.8241	Intermediate Similarity	NPD7128	Approved
0.8241	Intermediate Similarity	NPD6402	Approved
0.8198	Intermediate Similarity	NPD6650	Approved
0.8198	Intermediate Similarity	NPD6649	Approved
0.8182	Intermediate Similarity	NPD6373	Approved
0.8182	Intermediate Similarity	NPD6372	Approved
0.8165	Intermediate Similarity	NPD5697	Approved
0.8108	Intermediate Similarity	NPD7102	Approved
0.8108	Intermediate Similarity	NPD7290	Approved
0.8108	Intermediate Similarity	NPD6883	Approved
0.8091	Intermediate Similarity	NPD6011	Approved
0.8073	Intermediate Similarity	NPD6008	Approved
0.8036	Intermediate Similarity	NPD6869	Approved
0.8036	Intermediate Similarity	NPD8130	Phase 1
0.8036	Intermediate Similarity	NPD6847	Approved
0.8036	Intermediate Similarity	NPD6617	Approved
0.8018	Intermediate Similarity	NPD6013	Approved
0.8018	Intermediate Similarity	NPD6014	Approved
0.8018	Intermediate Similarity	NPD6012	Approved
0.8	Intermediate Similarity	NPD5701	Approved
0.7965	Intermediate Similarity	NPD6882	Approved
0.7965	Intermediate Similarity	NPD8297	Approved
0.7963	Intermediate Similarity	NPD5211	Phase 2
0.7905	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7876	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD5141	Approved
0.7788	Intermediate Similarity	NPD6079	Approved
0.7778	Intermediate Similarity	NPD7640	Approved
0.7778	Intermediate Similarity	NPD7639	Approved
0.7778	Intermediate Similarity	NPD5285	Approved
0.7778	Intermediate Similarity	NPD5286	Approved
0.7778	Intermediate Similarity	NPD4696	Approved
0.7767	Intermediate Similarity	NPD5328	Approved
0.7757	Intermediate Similarity	NPD6084	Phase 2
0.7757	Intermediate Similarity	NPD6083	Phase 2
0.7757	Intermediate Similarity	NPD4755	Approved
0.7706	Intermediate Similarity	NPD5223	Approved
0.7705	Intermediate Similarity	NPD7078	Approved
0.7692	Intermediate Similarity	NPD5785	Approved
0.7686	Intermediate Similarity	NPD7492	Approved
0.7685	Intermediate Similarity	NPD7638	Approved
0.7685	Intermediate Similarity	NPD4225	Approved
0.767	Intermediate Similarity	NPD6903	Approved
0.7647	Intermediate Similarity	NPD6054	Approved
0.7647	Intermediate Similarity	NPD6319	Approved
0.7636	Intermediate Similarity	NPD5225	Approved
0.7636	Intermediate Similarity	NPD4633	Approved
0.7636	Intermediate Similarity	NPD5226	Approved
0.7636	Intermediate Similarity	NPD5224	Approved
0.7627	Intermediate Similarity	NPD6335	Approved
0.7623	Intermediate Similarity	NPD6616	Approved
0.7615	Intermediate Similarity	NPD4700	Approved
0.7607	Intermediate Similarity	NPD6274	Approved
0.7586	Intermediate Similarity	NPD4632	Approved
0.7583	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD5175	Approved
0.7568	Intermediate Similarity	NPD5174	Approved
0.7563	Intermediate Similarity	NPD7101	Approved
0.7563	Intermediate Similarity	NPD7100	Approved
0.7549	Intermediate Similarity	NPD5363	Approved
0.7547	Intermediate Similarity	NPD4202	Approved
0.7547	Intermediate Similarity	NPD6399	Phase 3
0.7542	Intermediate Similarity	NPD6317	Approved
0.7523	Intermediate Similarity	NPD5696	Approved
0.7521	Intermediate Similarity	NPD6370	Approved
0.75	Intermediate Similarity	NPD7736	Approved
0.75	Intermediate Similarity	NPD6059	Approved
0.75	Intermediate Similarity	NPD5221	Approved
0.75	Intermediate Similarity	NPD4697	Phase 3
0.75	Intermediate Similarity	NPD5222	Approved
0.75	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7479	Intermediate Similarity	NPD6314	Approved
0.7479	Intermediate Similarity	NPD6313	Approved
0.7478	Intermediate Similarity	NPD4634	Approved
0.7477	Intermediate Similarity	NPD6001	Approved
0.7476	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7476	Intermediate Similarity	NPD7146	Approved
0.7476	Intermediate Similarity	NPD7521	Approved
0.7476	Intermediate Similarity	NPD7334	Approved
0.7476	Intermediate Similarity	NPD6409	Approved
0.7476	Intermediate Similarity	NPD5786	Approved
0.7476	Intermediate Similarity	NPD3618	Phase 1
0.7476	Intermediate Similarity	NPD6684	Approved
0.7476	Intermediate Similarity	NPD5330	Approved
0.7459	Intermediate Similarity	NPD7604	Phase 2
0.744	Intermediate Similarity	NPD7319	Approved
0.7438	Intermediate Similarity	NPD6015	Approved
0.7438	Intermediate Similarity	NPD6016	Approved
0.7431	Intermediate Similarity	NPD5173	Approved
0.7419	Intermediate Similarity	NPD8293	Discontinued
0.7411	Intermediate Similarity	NPD4754	Approved
0.7407	Intermediate Similarity	NPD5695	Phase 3
0.7395	Intermediate Similarity	NPD6009	Approved
0.7377	Intermediate Similarity	NPD5988	Approved
0.7339	Intermediate Similarity	NPD7507	Approved
0.7333	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD7748	Approved
0.7311	Intermediate Similarity	NPD6868	Approved
0.7304	Intermediate Similarity	NPD4729	Approved
0.7304	Intermediate Similarity	NPD5128	Approved
0.7304	Intermediate Similarity	NPD4730	Approved
0.7295	Intermediate Similarity	NPD6909	Approved
0.7295	Intermediate Similarity	NPD6908	Approved
0.7295	Intermediate Similarity	NPD5983	Phase 2
0.729	Intermediate Similarity	NPD7515	Phase 2
0.7282	Intermediate Similarity	NPD3133	Approved
0.7282	Intermediate Similarity	NPD3666	Approved
0.7282	Intermediate Similarity	NPD3665	Phase 1
0.7281	Intermediate Similarity	NPD4768	Approved
0.7281	Intermediate Similarity	NPD4767	Approved
0.7273	Intermediate Similarity	NPD7902	Approved
0.7264	Intermediate Similarity	NPD4753	Phase 2
0.7264	Intermediate Similarity	NPD6080	Approved
0.7264	Intermediate Similarity	NPD6904	Approved
0.7264	Intermediate Similarity	NPD6673	Approved
0.7255	Intermediate Similarity	NPD4270	Approved
0.7255	Intermediate Similarity	NPD4269	Approved
0.7248	Intermediate Similarity	NPD5210	Approved
0.7248	Intermediate Similarity	NPD4629	Approved
0.7203	Intermediate Similarity	NPD6053	Discontinued
0.72	Intermediate Similarity	NPD6336	Discontinued
0.7184	Intermediate Similarity	NPD5362	Discontinued
0.7179	Intermediate Similarity	NPD5251	Approved
0.7179	Intermediate Similarity	NPD5250	Approved
0.7179	Intermediate Similarity	NPD5248	Approved
0.7179	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD5247	Approved
0.7179	Intermediate Similarity	NPD5249	Phase 3
0.7179	Intermediate Similarity	NPD5135	Approved
0.7179	Intermediate Similarity	NPD5169	Approved
0.7179	Intermediate Similarity	NPD6371	Approved
0.717	Intermediate Similarity	NPD6672	Approved
0.717	Intermediate Similarity	NPD5737	Approved
0.7168	Intermediate Similarity	NPD7632	Discontinued
0.7157	Intermediate Similarity	NPD5369	Approved
0.713	Intermediate Similarity	NPD5284	Approved
0.713	Intermediate Similarity	NPD8034	Phase 2
0.713	Intermediate Similarity	NPD8035	Phase 2
0.713	Intermediate Similarity	NPD7637	Suspended
0.713	Intermediate Similarity	NPD5693	Phase 1
0.713	Intermediate Similarity	NPD5281	Approved
0.7119	Intermediate Similarity	NPD5217	Approved
0.7119	Intermediate Similarity	NPD5216	Approved
0.7119	Intermediate Similarity	NPD5215	Approved
0.7119	Intermediate Similarity	NPD5127	Approved
0.7115	Intermediate Similarity	NPD4786	Approved
0.7091	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD4223	Phase 3
0.7087	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD6033	Approved
0.7087	Intermediate Similarity	NPD4221	Approved
0.7075	Intermediate Similarity	NPD3573	Approved
0.7064	Intermediate Similarity	NPD5779	Approved
0.7064	Intermediate Similarity	NPD5778	Approved
0.7059	Intermediate Similarity	NPD4252	Approved
0.7048	Intermediate Similarity	NPD5329	Approved
0.7048	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD5207	Approved
0.703	Intermediate Similarity	NPD5784	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD4788	Approved
0.7009	Intermediate Similarity	NPD5208	Approved
0.7	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7900	Approved
0.6981	Remote Similarity	NPD6098	Approved
0.6972	Remote Similarity	NPD6050	Approved
0.6972	Remote Similarity	NPD6411	Approved
0.6952	Remote Similarity	NPD4197	Approved
0.6942	Remote Similarity	NPD5167	Approved
0.6923	Remote Similarity	NPD3667	Approved
0.6923	Remote Similarity	NPD6435	Approved
0.6887	Remote Similarity	NPD1694	Approved
0.6887	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6881	Remote Similarity	NPD5692	Phase 3
0.6864	Remote Similarity	NPD5168	Approved
0.6857	Remote Similarity	NPD5332	Approved
0.6857	Remote Similarity	NPD5331	Approved
0.6827	Remote Similarity	NPD4790	Discontinued
0.6822	Remote Similarity	NPD4693	Phase 3
0.6822	Remote Similarity	NPD4138	Approved
0.6822	Remote Similarity	NPD4688	Approved
0.6822	Remote Similarity	NPD4689	Approved
0.6822	Remote Similarity	NPD4690	Approved
0.6822	Remote Similarity	NPD5205	Approved
0.6822	Remote Similarity	NPD5690	Phase 2
0.6822	Remote Similarity	NPD5279	Phase 3
0.6818	Remote Similarity	NPD5694	Approved
0.681	Remote Similarity	NPD6052	Approved
0.6807	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD6101	Approved
0.6789	Remote Similarity	NPD6051	Approved
0.678	Remote Similarity	NPD6412	Phase 2
0.6774	Remote Similarity	NPD7327	Approved
0.6774	Remote Similarity	NPD7328	Approved

Structure

NPC475941 OpenBabel07101718232D 35 39 0 0 1 0 0 0 0 0999 V2000 6.2053 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 -0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -0.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -2.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -2.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 -2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -0.1862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6629 -0.8119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9179 -1.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1198 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 0.3013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7272 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 -1.5365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2935 -0.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5689 -1.1399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1198 -1.1399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7246 -0.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8716 -2.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -3.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6545 0.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -0.8884 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 18 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 18 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 19 2 1 1 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 21 25 1 0 0 0 0 21 31 1 6 0 0 0 22 29 1 0 0 0 0 22 32 2 0 0 0 0 23 30 1 1 0 0 0 23 35 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 26 29 1 1 0 0 0 27 28 1 6 0 0 0 28 30 1 6 0 0 0 29 30 1 6 0 0 0 30 35 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21574222
ChEMBL	CHEMBL519062
ZINC

Physicochemical Properties

Molecular Weight:	486.33
ALogP:	1.5372
MLogP:	4.21
XLogP:	5.776
# Rotatable Bonds:	14
Polar Surface Area:	87.13
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	35

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