NPASS Natural Product

Natural Product: NPC142087

Natural Product ID:	NPC142087
Common Name:	(S)-Sargachromenol
IUPAC Name:	(2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
Synonyms:	(S)-Sargachromenol
Molecular Formula:	C27H36O4
Standard InCHIKey:	QKXAGRZCXAYBQX-UATDQJHISA-N
Standard InCHI:	InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m0/s1
Canonical SMILES:	C/C(=CCC[C@@]1(C)C=Cc2c(O1)c(C)cc(c2)O)/CC/C=C(C(=O)O)/CCC=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
NPO21423	Botryllus tuberatus	Species	Styelidae	Eukaryota		Korea		PMID[21142112]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	IC50	=	17000	nM	PubChem BioAssay data set

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 NPC142087 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	202
0.1-0.2	1100
0.2-0.3	2281
0.3-0.4	5497
0.4-0.5	7742
0.5-0.6	2773
0.6-0.7	7451
0.7-0.8	3689
0.8-0.85	123
0.85-0.9	26
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC95034
0.96	High Similarity	NPC329427
0.96	High Similarity	NPC317601
0.9268	High Similarity	NPC474237
0.9106	High Similarity	NPC302211
0.8917	High Similarity	NPC473718
0.8871	High Similarity	NPC476165
0.8862	High Similarity	NPC14177
0.8843	High Similarity	NPC163398
0.8837	High Similarity	NPC196621
0.8828	High Similarity	NPC81261
0.881	High Similarity	NPC190086
0.881	High Similarity	NPC276962
0.881	High Similarity	NPC147896
0.876	High Similarity	NPC59654
0.876	High Similarity	NPC271832
0.8692	High Similarity	NPC475880
0.8689	High Similarity	NPC69539
0.8678	High Similarity	NPC114918
0.8667	High Similarity	NPC474920
0.8618	High Similarity	NPC263754
0.8618	High Similarity	NPC187993
0.8618	High Similarity	NPC238176
0.8618	High Similarity	NPC183154
0.8571	High Similarity	NPC477210
0.8561	High Similarity	NPC118253
0.856	High Similarity	NPC31314
0.8537	High Similarity	NPC33717
0.8525	High Similarity	NPC87563
0.8516	High Similarity	NPC89630
0.8504	High Similarity	NPC49441
0.8485	Intermediate Similarity	NPC474246
0.8485	Intermediate Similarity	NPC474143
0.848	Intermediate Similarity	NPC32152
0.8444	Intermediate Similarity	NPC21797
0.8444	Intermediate Similarity	NPC194847
0.8444	Intermediate Similarity	NPC115861
0.8438	Intermediate Similarity	NPC248786
0.843	Intermediate Similarity	NPC228609
0.8413	Intermediate Similarity	NPC232295
0.8413	Intermediate Similarity	NPC474131
0.8413	Intermediate Similarity	NPC474874
0.8413	Intermediate Similarity	NPC193193
0.8397	Intermediate Similarity	NPC201419
0.8397	Intermediate Similarity	NPC176590
0.8394	Intermediate Similarity	NPC79372
0.8394	Intermediate Similarity	NPC475012
0.8394	Intermediate Similarity	NPC475045
0.837	Intermediate Similarity	NPC281169
0.837	Intermediate Similarity	NPC291119
0.837	Intermediate Similarity	NPC475011
0.8359	Intermediate Similarity	NPC204535
0.8359	Intermediate Similarity	NPC477151
0.8359	Intermediate Similarity	NPC132518
0.8359	Intermediate Similarity	NPC46586
0.8346	Intermediate Similarity	NPC45663
0.8346	Intermediate Similarity	NPC258073
0.8333	Intermediate Similarity	NPC471449
0.8333	Intermediate Similarity	NPC98748
0.8333	Intermediate Similarity	NPC475063
0.8333	Intermediate Similarity	NPC475044
0.8321	Intermediate Similarity	NPC473993
0.8321	Intermediate Similarity	NPC474943
0.8321	Intermediate Similarity	NPC477211
0.8321	Intermediate Similarity	NPC319422
0.8321	Intermediate Similarity	NPC475005
0.8321	Intermediate Similarity	NPC477212
0.8321	Intermediate Similarity	NPC477214
0.8309	Intermediate Similarity	NPC278832
0.8309	Intermediate Similarity	NPC64157
0.8308	Intermediate Similarity	NPC320847
0.8296	Intermediate Similarity	NPC27394
0.8295	Intermediate Similarity	NPC477152
0.8295	Intermediate Similarity	NPC474130
0.8284	Intermediate Similarity	NPC251549
0.8281	Intermediate Similarity	NPC48623
0.8281	Intermediate Similarity	NPC168707
0.8271	Intermediate Similarity	NPC327457
0.8271	Intermediate Similarity	NPC86774
0.8258	Intermediate Similarity	NPC2401
0.8248	Intermediate Similarity	NPC130976
0.8239	Intermediate Similarity	NPC60389
0.8235	Intermediate Similarity	NPC475029
0.8235	Intermediate Similarity	NPC476018
0.8235	Intermediate Similarity	NPC51087
0.8235	Intermediate Similarity	NPC161856
0.8226	Intermediate Similarity	NPC197513
0.8203	Intermediate Similarity	NPC322569
0.8197	Intermediate Similarity	NPC208229
0.8195	Intermediate Similarity	NPC238309
0.8195	Intermediate Similarity	NPC474289
0.8195	Intermediate Similarity	NPC473019
0.8189	Intermediate Similarity	NPC51341
0.8188	Intermediate Similarity	NPC475028
0.8188	Intermediate Similarity	NPC476025
0.8188	Intermediate Similarity	NPC265335
0.8182	Intermediate Similarity	NPC243688
0.8182	Intermediate Similarity	NPC71525
0.8168	Intermediate Similarity	NPC477213
0.8156	Intermediate Similarity	NPC474599
0.8134	Intermediate Similarity	NPC7569
0.8134	Intermediate Similarity	NPC475102
0.8134	Intermediate Similarity	NPC109778
0.812	Intermediate Similarity	NPC185066
0.812	Intermediate Similarity	NPC478215
0.8116	Intermediate Similarity	NPC476171
0.8115	Intermediate Similarity	NPC282855
0.8115	Intermediate Similarity	NPC26013
0.8112	Intermediate Similarity	NPC211565
0.811	Intermediate Similarity	NPC139047
0.8099	Intermediate Similarity	NPC295696
0.8099	Intermediate Similarity	NPC113397
0.8095	Intermediate Similarity	NPC290470
0.8095	Intermediate Similarity	NPC154256
0.8095	Intermediate Similarity	NPC477691
0.8092	Intermediate Similarity	NPC61685
0.8088	Intermediate Similarity	NPC31849
0.8085	Intermediate Similarity	NPC474154
0.8085	Intermediate Similarity	NPC236419
0.808	Intermediate Similarity	NPC41851
0.808	Intermediate Similarity	NPC114144
0.8077	Intermediate Similarity	NPC46634
0.8077	Intermediate Similarity	NPC325301
0.8077	Intermediate Similarity	NPC476332
0.8077	Intermediate Similarity	NPC473464
0.8074	Intermediate Similarity	NPC141549
0.8071	Intermediate Similarity	NPC310370
0.8071	Intermediate Similarity	NPC183642
0.8065	Intermediate Similarity	NPC199462
0.8062	Intermediate Similarity	NPC307253
0.8058	Intermediate Similarity	NPC221046
0.8058	Intermediate Similarity	NPC151946
0.8049	Intermediate Similarity	NPC141068
0.8047	Intermediate Similarity	NPC264976
0.8043	Intermediate Similarity	NPC474610
0.8033	Intermediate Similarity	NPC68260
0.8033	Intermediate Similarity	NPC279887
0.8031	Intermediate Similarity	NPC240664
0.803	Intermediate Similarity	NPC244495
0.803	Intermediate Similarity	NPC93219
0.803	Intermediate Similarity	NPC279118
0.8029	Intermediate Similarity	NPC473054
0.8029	Intermediate Similarity	NPC131950
0.8028	Intermediate Similarity	NPC316691
0.8027	Intermediate Similarity	NPC477690
0.8015	Intermediate Similarity	NPC194277
0.8014	Intermediate Similarity	NPC184053
0.8	Intermediate Similarity	NPC296144
0.8	Intermediate Similarity	NPC2989
0.8	Intermediate Similarity	NPC28784
0.8	Intermediate Similarity	NPC278787
0.8	Intermediate Similarity	NPC93831
0.8	Intermediate Similarity	NPC32463
0.8	Intermediate Similarity	NPC473988
0.7986	Intermediate Similarity	NPC155963
0.7972	Intermediate Similarity	NPC71739
0.7972	Intermediate Similarity	NPC274085
0.7972	Intermediate Similarity	NPC89664
0.7972	Intermediate Similarity	NPC471600
0.7971	Intermediate Similarity	NPC472521
0.7971	Intermediate Similarity	NPC281513
0.7971	Intermediate Similarity	NPC22222
0.797	Intermediate Similarity	NPC128321
0.797	Intermediate Similarity	NPC329272
0.7969	Intermediate Similarity	NPC283616
0.7958	Intermediate Similarity	NPC329493
0.7956	Intermediate Similarity	NPC163557
0.7956	Intermediate Similarity	NPC83535
0.7956	Intermediate Similarity	NPC472591
0.7955	Intermediate Similarity	NPC248557
0.7955	Intermediate Similarity	NPC229113
0.7955	Intermediate Similarity	NPC140521
0.7951	Intermediate Similarity	NPC233320
0.7943	Intermediate Similarity	NPC152771
0.7943	Intermediate Similarity	NPC195357
0.7943	Intermediate Similarity	NPC170812
0.7941	Intermediate Similarity	NPC142530
0.7939	Intermediate Similarity	NPC327070
0.7939	Intermediate Similarity	NPC311219
0.7937	Intermediate Similarity	NPC474050
0.7937	Intermediate Similarity	NPC473931
0.7937	Intermediate Similarity	NPC474114
0.7934	Intermediate Similarity	NPC139891
0.7934	Intermediate Similarity	NPC227255
0.7934	Intermediate Similarity	NPC288760
0.7929	Intermediate Similarity	NPC148738
0.7929	Intermediate Similarity	NPC73078
0.7929	Intermediate Similarity	NPC279573
0.7929	Intermediate Similarity	NPC327612
0.7929	Intermediate Similarity	NPC211110
0.7929	Intermediate Similarity	NPC164148
0.7929	Intermediate Similarity	NPC319870
0.7929	Intermediate Similarity	NPC43500
0.792	Intermediate Similarity	NPC98372
0.7914	Intermediate Similarity	NPC472881
0.7914	Intermediate Similarity	NPC246177
0.7914	Intermediate Similarity	NPC26954
0.7914	Intermediate Similarity	NPC38099
0.7914	Intermediate Similarity	NPC317045
0.791	Intermediate Similarity	NPC121104

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC142087 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	223
0.1-0.2	868
0.2-0.3	1365
0.3-0.4	2319
0.4-0.5	2167
0.5-0.6	1392
0.6-0.7	664
0.7-0.8	155
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8607	High Similarity	NPD6671	Approved
0.8492	Intermediate Similarity	NPD3496	Discontinued
0.8382	Intermediate Similarity	NPD2935	Discontinued
0.8168	Intermediate Similarity	NPD2797	Approved
0.8143	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8134	Intermediate Similarity	NPD2313	Discontinued
0.8	Intermediate Similarity	NPD1611	Approved
0.8	Intermediate Similarity	NPD3268	Approved
0.7984	Intermediate Similarity	NPD1778	Approved
0.7984	Intermediate Similarity	NPD4626	Approved
0.7955	Intermediate Similarity	NPD3225	Approved
0.7939	Intermediate Similarity	NPD9717	Approved
0.7934	Intermediate Similarity	NPD9697	Approved
0.7929	Intermediate Similarity	NPD2346	Discontinued
0.7914	Intermediate Similarity	NPD2799	Discontinued
0.7914	Intermediate Similarity	NPD4308	Phase 3
0.7895	Intermediate Similarity	NPD1203	Approved
0.7883	Intermediate Similarity	NPD4060	Phase 1
0.7863	Intermediate Similarity	NPD1535	Discovery
0.7826	Intermediate Similarity	NPD447	Suspended
0.782	Intermediate Similarity	NPD6696	Suspended
0.7812	Intermediate Similarity	NPD7340	Approved
0.7803	Intermediate Similarity	NPD1481	Phase 2
0.7794	Intermediate Similarity	NPD7095	Approved
0.7769	Intermediate Similarity	NPD5585	Approved
0.7769	Intermediate Similarity	NPD5691	Approved
0.7752	Intermediate Similarity	NPD7644	Approved
0.7737	Intermediate Similarity	NPD411	Approved
0.7727	Intermediate Similarity	NPD422	Phase 1
0.7717	Intermediate Similarity	NPD1398	Phase 1
0.7692	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD1608	Approved
0.763	Intermediate Similarity	NPD3267	Approved
0.763	Intermediate Similarity	NPD3266	Approved
0.7626	Intermediate Similarity	NPD4307	Phase 2
0.7609	Intermediate Similarity	NPD7985	Registered
0.7591	Intermediate Similarity	NPD6832	Phase 2
0.7584	Intermediate Similarity	NPD3226	Approved
0.7581	Intermediate Similarity	NPD968	Approved
0.7571	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD6355	Discontinued
0.7552	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD7033	Discontinued
0.7518	Intermediate Similarity	NPD6653	Approved
0.7517	Intermediate Similarity	NPD3750	Approved
0.7517	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5535	Approved
0.7483	Intermediate Similarity	NPD6032	Approved
0.7482	Intermediate Similarity	NPD6798	Discontinued
0.7482	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD4359	Approved
0.7467	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD7097	Phase 1
0.7447	Intermediate Similarity	NPD5124	Phase 1
0.7447	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7445	Intermediate Similarity	NPD2798	Approved
0.7444	Intermediate Similarity	NPD17	Approved
0.744	Intermediate Similarity	NPD3134	Approved
0.7432	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD6004	Phase 3
0.7431	Intermediate Similarity	NPD6002	Phase 3
0.7431	Intermediate Similarity	NPD6005	Phase 3
0.7431	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD6233	Phase 2
0.7426	Intermediate Similarity	NPD1283	Approved
0.741	Intermediate Similarity	NPD4625	Phase 3
0.7405	Intermediate Similarity	NPD9493	Approved
0.7391	Intermediate Similarity	NPD2861	Phase 2
0.7388	Intermediate Similarity	NPD3847	Discontinued
0.7386	Intermediate Similarity	NPD7819	Suspended
0.7381	Intermediate Similarity	NPD1358	Approved
0.7379	Intermediate Similarity	NPD2424	Discontinued
0.7361	Intermediate Similarity	NPD4477	Approved
0.7361	Intermediate Similarity	NPD6099	Approved
0.7361	Intermediate Similarity	NPD4476	Approved
0.7361	Intermediate Similarity	NPD1551	Phase 2
0.7361	Intermediate Similarity	NPD6100	Approved
0.7357	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD4749	Approved
0.7353	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD1019	Discontinued
0.7315	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD5762	Approved
0.731	Intermediate Similarity	NPD5763	Approved
0.7308	Intermediate Similarity	NPD1241	Discontinued
0.7305	Intermediate Similarity	NPD8032	Phase 2
0.7293	Intermediate Similarity	NPD1894	Discontinued
0.729	Intermediate Similarity	NPD7768	Phase 2
0.7285	Intermediate Similarity	NPD1653	Approved
0.7279	Intermediate Similarity	NPD7976	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD4628	Phase 3
0.7279	Intermediate Similarity	NPD7003	Approved
0.7267	Intermediate Similarity	NPD5049	Phase 3
0.7266	Intermediate Similarity	NPD2237	Approved
0.726	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD2979	Phase 3
0.7246	Intermediate Similarity	NPD6362	Approved
0.7244	Intermediate Similarity	NPD7075	Discontinued
0.7234	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD7635	Approved
0.7226	Intermediate Similarity	NPD5402	Approved
0.7218	Intermediate Similarity	NPD5536	Phase 2
0.7214	Intermediate Similarity	NPD2614	Approved
0.7208	Intermediate Similarity	NPD6844	Discontinued
0.7206	Intermediate Similarity	NPD1281	Approved
0.7192	Intermediate Similarity	NPD2344	Approved
0.7192	Intermediate Similarity	NPD6800	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD3748	Approved
0.7164	Intermediate Similarity	NPD9545	Approved
0.7162	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD2801	Approved
0.7161	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD5844	Phase 1
0.7152	Intermediate Similarity	NPD6273	Approved
0.7143	Intermediate Similarity	NPD7974	Phase 3
0.7143	Intermediate Similarity	NPD7411	Suspended
0.7133	Intermediate Similarity	NPD4140	Approved
0.7124	Intermediate Similarity	NPD7458	Discontinued
0.7123	Intermediate Similarity	NPD2862	Discontinued
0.7113	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD3764	Approved
0.7113	Intermediate Similarity	NPD1296	Phase 2
0.7111	Intermediate Similarity	NPD1651	Approved
0.7109	Intermediate Similarity	NPD290	Approved
0.7099	Intermediate Similarity	NPD7843	Approved
0.7086	Intermediate Similarity	NPD1578	Phase 2
0.7086	Intermediate Similarity	NPD2532	Approved
0.7086	Intermediate Similarity	NPD2534	Approved
0.7086	Intermediate Similarity	NPD2533	Approved
0.7086	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1933	Approved
0.708	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD7157	Approved
0.7067	Intermediate Similarity	NPD6667	Approved
0.7067	Intermediate Similarity	NPD7440	Discontinued
0.7067	Intermediate Similarity	NPD6666	Approved
0.7063	Intermediate Similarity	NPD4870	Approved
0.7063	Intermediate Similarity	NPD4062	Phase 3
0.7054	Intermediate Similarity	NPD2684	Approved
0.7047	Intermediate Similarity	NPD8166	Discontinued
0.7047	Intermediate Similarity	NPD4110	Phase 3
0.7047	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD2232	Approved
0.7029	Intermediate Similarity	NPD2233	Approved
0.7029	Intermediate Similarity	NPD2230	Approved
0.7025	Intermediate Similarity	NPD3453	Discontinued
0.7021	Intermediate Similarity	NPD5736	Approved
0.702	Intermediate Similarity	NPD1511	Approved
0.702	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD1538	Phase 1
0.7007	Intermediate Similarity	NPD1537	Approved
0.7007	Intermediate Similarity	NPD1519	Approved
0.7	Intermediate Similarity	NPD987	Approved
0.7	Intermediate Similarity	NPD8127	Discontinued
0.7	Intermediate Similarity	NPD2354	Approved
0.7	Intermediate Similarity	NPD2309	Approved
0.6992	Remote Similarity	NPD844	Approved
0.6987	Remote Similarity	NPD6801	Discontinued
0.698	Remote Similarity	NPD1243	Approved
0.6972	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD4908	Phase 1
0.6972	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD4380	Phase 2
0.6966	Remote Similarity	NPD4618	Approved
0.6966	Remote Similarity	NPD4622	Approved
0.6957	Remote Similarity	NPD1091	Approved
0.695	Remote Similarity	NPD5647	Approved
0.695	Remote Similarity	NPD6584	Phase 3
0.694	Remote Similarity	NPD6387	Discontinued
0.6939	Remote Similarity	NPD1510	Phase 2
0.6929	Remote Similarity	NPD8651	Approved
0.6928	Remote Similarity	NPD6090	Discontinued
0.6928	Remote Similarity	NPD2676	Approved
0.6928	Remote Similarity	NPD1512	Approved
0.6928	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD2675	Approved
0.6923	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD9266	Approved
0.6923	Remote Similarity	NPD74	Approved
0.6913	Remote Similarity	NPD1549	Phase 2
0.6912	Remote Similarity	NPD1548	Phase 1
0.6908	Remote Similarity	NPD6799	Approved
0.6908	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD2235	Phase 2
0.6906	Remote Similarity	NPD2231	Phase 2
0.6901	Remote Similarity	NPD9494	Approved
0.6901	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD3817	Phase 2
0.6897	Remote Similarity	NPD1240	Approved
0.6894	Remote Similarity	NPD228	Approved
0.6892	Remote Similarity	NPD2531	Phase 2
0.6892	Remote Similarity	NPD1522	Approved

Structure

NPC142087 OpenBabel07101719152D 31 32 0 0 1 0 0 0 0 0999 V2000 -10.1971 1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4219 0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7829 0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7488 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0758 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.0870 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 -1.8320 -0.7588 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 2.5981 -0.5000 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 -10.4559 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -1.2765 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 -7.1099 -0.3799 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 2.5981 -1.5000 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 -6.8510 0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 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 -5.8851 0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5582 1.2932 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 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 19 2 0 0 0 0 10 20 1 0 0 0 0 11 20 2 0 0 0 0 12 22 1 0 0 0 0 13 22 2 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 27 1 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 5 1 1 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	51003425
ChEMBL	CHEMBL1668778
ZINC

Physicochemical Properties

Molecular Weight:	424.26
ALogP:	4.3
MLogP:	3.99
XLogP:	6.287
# Rotatable Bonds:	17
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	31

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