NPASS Natural Product

Natural Product: NPC474246

Natural Product ID:	NPC474246
Common Name:	Sargachromanol J
IUPAC Name:	(E,4S)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridec-10-en-5-one
Synonyms:	Sargachromanol J
Molecular Formula:	C27H42O4
Standard InCHIKey:	BVMBUTKOXFARAC-LJHGRVQBSA-N
Standard InCHI:	InChI=1S/C27H42O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h10,16-18,20,24,28-29H,7-9,11-15H2,1-6H3/b19-10+/t20?,24-,27+/m0/s1
Canonical SMILES:	CC(C[C@@H](C(=O)C(CCC/C(=C/CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/C)C)O)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
NPO11479	Sargassum siliquastrum	Species	Sargassaceae	Eukaryota				PMID[15921416]
NPO11479	Sargassum siliquastrum	Species	Sargassaceae	Eukaryota				PMID[21377877]

Biological Activity

Activity Type	# Activity
IC50	2
MIC	6
Others	1

Activity Type	# Activity
Individual Protein	1
Organism	6
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	>	100	ug/ml	18553924
NPT1	Others	Radical scavenging activity		Activity	=	89.1	%	PubChem BioAssay data set
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	>	100	ug/ml	19902967
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100	ug/ml	24582402
NPT1087	Individual Protein	Isocitrate lyase	Candida albicans	IC50	>	200	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	20200	nM	PubChem BioAssay data set
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	100	ug/ml	18816045
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	100	ug/ml	12762801
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	15165138

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 NPC474246 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	198
0.1-0.2	882
0.2-0.3	1882
0.3-0.4	4393
0.4-0.5	9134
0.5-0.6	3066
0.6-0.7	7003
0.7-0.8	4231
0.8-0.85	61
0.85-0.9	27
0.9-0.95	8
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC474143
0.976	High Similarity	NPC475880
0.9524	High Similarity	NPC59654
0.9516	High Similarity	NPC477213
0.937	High Similarity	NPC271832
0.9365	High Similarity	NPC319422
0.9365	High Similarity	NPC477214
0.9365	High Similarity	NPC477211
0.9365	High Similarity	NPC477212
0.9308	High Similarity	NPC477210
0.9032	High Similarity	NPC232295
0.9032	High Similarity	NPC474131
0.8976	High Similarity	NPC474237
0.8968	High Similarity	NPC204535
0.8968	High Similarity	NPC46586
0.8952	High Similarity	NPC32152
0.8898	High Similarity	NPC474130
0.8889	High Similarity	NPC475028
0.8889	High Similarity	NPC476025
0.8855	High Similarity	NPC196621
0.8828	High Similarity	NPC190086
0.8828	High Similarity	NPC276962
0.879	High Similarity	NPC238176
0.879	High Similarity	NPC187993
0.8768	High Similarity	NPC474154
0.8759	High Similarity	NPC475044
0.8759	High Similarity	NPC475063
0.871	High Similarity	NPC69539
0.8702	High Similarity	NPC201419
0.8682	High Similarity	NPC147896
0.8672	High Similarity	NPC49441
0.8667	High Similarity	NPC475011
0.8613	High Similarity	NPC475005
0.8613	High Similarity	NPC474943
0.8582	High Similarity	NPC329427
0.8582	High Similarity	NPC317601
0.8582	High Similarity	NPC118253
0.8551	High Similarity	NPC475045
0.8519	High Similarity	NPC470871
0.8485	Intermediate Similarity	NPC142087
0.8485	Intermediate Similarity	NPC95034
0.8467	Intermediate Similarity	NPC474610
0.8467	Intermediate Similarity	NPC64157
0.8467	Intermediate Similarity	NPC278832
0.845	Intermediate Similarity	NPC168707
0.845	Intermediate Similarity	NPC48623
0.8444	Intermediate Similarity	NPC251549
0.8425	Intermediate Similarity	NPC283616
0.8417	Intermediate Similarity	NPC76312
0.8394	Intermediate Similarity	NPC476018
0.8394	Intermediate Similarity	NPC475029
0.8385	Intermediate Similarity	NPC302211
0.8372	Intermediate Similarity	NPC45663
0.837	Intermediate Similarity	NPC258073
0.8369	Intermediate Similarity	NPC329493
0.8358	Intermediate Similarity	NPC206028
0.8333	Intermediate Similarity	NPC473718
0.8333	Intermediate Similarity	NPC194847
0.8333	Intermediate Similarity	NPC21797
0.831	Intermediate Similarity	NPC474599
0.831	Intermediate Similarity	NPC316691
0.8309	Intermediate Similarity	NPC289624
0.8309	Intermediate Similarity	NPC27578
0.8296	Intermediate Similarity	NPC470725
0.8286	Intermediate Similarity	NPC79372
0.8284	Intermediate Similarity	NPC476024
0.8273	Intermediate Similarity	NPC98804
0.8254	Intermediate Similarity	NPC473931
0.8254	Intermediate Similarity	NPC474050
0.8254	Intermediate Similarity	NPC474114
0.8252	Intermediate Similarity	NPC471600
0.8231	Intermediate Similarity	NPC473875
0.8217	Intermediate Similarity	NPC51341
0.8217	Intermediate Similarity	NPC476020
0.8214	Intermediate Similarity	NPC265335
0.8195	Intermediate Similarity	NPC320847
0.8182	Intermediate Similarity	NPC261992
0.8175	Intermediate Similarity	NPC296144
0.8175	Intermediate Similarity	NPC312560
0.8175	Intermediate Similarity	NPC28784
0.8168	Intermediate Similarity	NPC476165
0.8143	Intermediate Similarity	NPC470722
0.8143	Intermediate Similarity	NPC6100
0.8143	Intermediate Similarity	NPC309452
0.8143	Intermediate Similarity	NPC470721
0.8143	Intermediate Similarity	NPC156888
0.814	Intermediate Similarity	NPC139047
0.8134	Intermediate Similarity	NPC474944
0.8116	Intermediate Similarity	NPC211352
0.8106	Intermediate Similarity	NPC188997
0.8102	Intermediate Similarity	NPC153019
0.8099	Intermediate Similarity	NPC477535
0.8095	Intermediate Similarity	NPC474920
0.8058	Intermediate Similarity	NPC265793
0.8058	Intermediate Similarity	NPC27394
0.8029	Intermediate Similarity	NPC163169
0.8029	Intermediate Similarity	NPC123
0.8028	Intermediate Similarity	NPC475012
0.8014	Intermediate Similarity	NPC130976
0.8	Intermediate Similarity	NPC477409
0.7985	Intermediate Similarity	NPC61685
0.7985	Intermediate Similarity	NPC248557
0.7984	Intermediate Similarity	NPC126759
0.7984	Intermediate Similarity	NPC154256
0.7984	Intermediate Similarity	NPC236070
0.7984	Intermediate Similarity	NPC290470
0.7984	Intermediate Similarity	NPC242580
0.7972	Intermediate Similarity	NPC477537
0.7971	Intermediate Similarity	NPC141549
0.7961	Intermediate Similarity	NPC282390
0.7961	Intermediate Similarity	NPC281137
0.7959	Intermediate Similarity	NPC91902
0.7959	Intermediate Similarity	NPC47388
0.7959	Intermediate Similarity	NPC470670
0.7959	Intermediate Similarity	NPC473133
0.7958	Intermediate Similarity	NPC98395
0.7956	Intermediate Similarity	NPC472795
0.7956	Intermediate Similarity	NPC472796
0.7953	Intermediate Similarity	NPC98372
0.7941	Intermediate Similarity	NPC473993
0.7939	Intermediate Similarity	NPC471449
0.7937	Intermediate Similarity	NPC208229
0.7926	Intermediate Similarity	NPC224657
0.7919	Intermediate Similarity	NPC37348
0.7917	Intermediate Similarity	NPC184053
0.7907	Intermediate Similarity	NPC301321
0.7902	Intermediate Similarity	NPC268691
0.7902	Intermediate Similarity	NPC477408
0.7899	Intermediate Similarity	NPC475102
0.7899	Intermediate Similarity	NPC278787
0.7899	Intermediate Similarity	NPC253488
0.7895	Intermediate Similarity	NPC10754
0.7895	Intermediate Similarity	NPC215917
0.7895	Intermediate Similarity	NPC20530
0.7891	Intermediate Similarity	NPC472333
0.7891	Intermediate Similarity	NPC208507
0.7891	Intermediate Similarity	NPC290133
0.7891	Intermediate Similarity	NPC474422
0.7891	Intermediate Similarity	NPC24136
0.7891	Intermediate Similarity	NPC187282
0.7883	Intermediate Similarity	NPC81261
0.7883	Intermediate Similarity	NPC47288
0.7883	Intermediate Similarity	NPC38604
0.7883	Intermediate Similarity	NPC278308
0.7883	Intermediate Similarity	NPC226661
0.7883	Intermediate Similarity	NPC211179
0.7883	Intermediate Similarity	NPC176590
0.7881	Intermediate Similarity	NPC193200
0.7879	Intermediate Similarity	NPC473136
0.7877	Intermediate Similarity	NPC469642
0.7872	Intermediate Similarity	NPC281513
0.7872	Intermediate Similarity	NPC22222
0.7868	Intermediate Similarity	NPC474945
0.7868	Intermediate Similarity	NPC476022
0.7867	Intermediate Similarity	NPC473131
0.7867	Intermediate Similarity	NPC470675
0.7862	Intermediate Similarity	NPC229916
0.7857	Intermediate Similarity	NPC26013
0.7857	Intermediate Similarity	NPC282855
0.7842	Intermediate Similarity	NPC473982
0.784	Intermediate Similarity	NPC233320
0.7829	Intermediate Similarity	NPC326910
0.7826	Intermediate Similarity	NPC472797
0.7826	Intermediate Similarity	NPC97326
0.7826	Intermediate Similarity	NPC939
0.7823	Intermediate Similarity	NPC470890
0.7823	Intermediate Similarity	NPC474799
0.782	Intermediate Similarity	NPC474175
0.782	Intermediate Similarity	NPC96423
0.782	Intermediate Similarity	NPC475529
0.7817	Intermediate Similarity	NPC266245
0.7817	Intermediate Similarity	NPC472800
0.7815	Intermediate Similarity	NPC138288
0.7815	Intermediate Similarity	NPC253904
0.7815	Intermediate Similarity	NPC321363
0.7815	Intermediate Similarity	NPC217149
0.7815	Intermediate Similarity	NPC216035
0.781	Intermediate Similarity	NPC12022
0.781	Intermediate Similarity	NPC20404
0.781	Intermediate Similarity	NPC20287
0.781	Intermediate Similarity	NPC293641
0.7808	Intermediate Similarity	NPC158871
0.7806	Intermediate Similarity	NPC3629
0.78	Intermediate Similarity	NPC472633
0.78	Intermediate Similarity	NPC61258
0.78	Intermediate Similarity	NPC475890
0.7794	Intermediate Similarity	NPC131397
0.7794	Intermediate Similarity	NPC476254
0.7794	Intermediate Similarity	NPC279118
0.7794	Intermediate Similarity	NPC81641
0.7793	Intermediate Similarity	NPC164599
0.7793	Intermediate Similarity	NPC472332
0.7793	Intermediate Similarity	NPC472335
0.7793	Intermediate Similarity	NPC477272
0.7792	Intermediate Similarity	NPC186113
0.7785	Intermediate Similarity	NPC474556
0.7785	Intermediate Similarity	NPC191634
0.7785	Intermediate Similarity	NPC470460
0.7778	Intermediate Similarity	NPC470671
0.7778	Intermediate Similarity	NPC473049

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474246 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	209
0.1-0.2	825
0.2-0.3	1431
0.3-0.4	2288
0.4-0.5	2271
0.5-0.6	1231
0.6-0.7	752
0.7-0.8	153
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.848	Intermediate Similarity	NPD6671	Approved
0.7986	Intermediate Similarity	NPD6355	Discontinued
0.7984	Intermediate Similarity	NPD7340	Approved
0.7914	Intermediate Similarity	NPD4060	Phase 1
0.7887	Intermediate Similarity	NPD6099	Approved
0.7887	Intermediate Similarity	NPD6100	Approved
0.782	Intermediate Similarity	NPD3496	Discontinued
0.781	Intermediate Similarity	NPD2861	Phase 2
0.7793	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD7985	Registered
0.777	Intermediate Similarity	NPD6798	Discontinued
0.7762	Intermediate Similarity	NPD2935	Discontinued
0.7752	Intermediate Similarity	NPD1398	Phase 1
0.7721	Intermediate Similarity	NPD6696	Suspended
0.7714	Intermediate Similarity	NPD6233	Phase 2
0.7708	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD6002	Phase 3
0.7708	Intermediate Similarity	NPD6004	Phase 3
0.7708	Intermediate Similarity	NPD6005	Phase 3
0.7708	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD2424	Discontinued
0.7586	Intermediate Similarity	NPD5762	Approved
0.7586	Intermediate Similarity	NPD5763	Approved
0.7584	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD6653	Approved
0.7536	Intermediate Similarity	NPD2797	Approved
0.7532	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD7644	Approved
0.7518	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD3268	Approved
0.7518	Intermediate Similarity	NPD4749	Approved
0.75	Intermediate Similarity	NPD1535	Discovery
0.75	Intermediate Similarity	NPD7097	Phase 1
0.75	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD1778	Approved
0.748	Intermediate Similarity	NPD968	Approved
0.7468	Intermediate Similarity	NPD6844	Discontinued
0.7467	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD2346	Discontinued
0.7448	Intermediate Similarity	NPD2799	Discontinued
0.7448	Intermediate Similarity	NPD7033	Discontinued
0.7447	Intermediate Similarity	NPD7095	Approved
0.7445	Intermediate Similarity	NPD1608	Approved
0.7445	Intermediate Similarity	NPD1481	Phase 2
0.7432	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD5585	Approved
0.7407	Intermediate Similarity	NPD1651	Approved
0.7394	Intermediate Similarity	NPD2313	Discontinued
0.7394	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD7075	Discontinued
0.7372	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1611	Approved
0.7372	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD5647	Approved
0.7348	Intermediate Similarity	NPD1241	Discontinued
0.7347	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD4062	Phase 3
0.7338	Intermediate Similarity	NPD1283	Approved
0.7324	Intermediate Similarity	NPD4625	Phase 3
0.732	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD2235	Phase 2
0.7319	Intermediate Similarity	NPD2231	Phase 2
0.7308	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD2979	Phase 3
0.729	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD290	Approved
0.7286	Intermediate Similarity	NPD6362	Approved
0.7279	Intermediate Similarity	NPD4476	Approved
0.7279	Intermediate Similarity	NPD6032	Approved
0.7279	Intermediate Similarity	NPD4477	Approved
0.7273	Intermediate Similarity	NPD7843	Approved
0.7261	Intermediate Similarity	NPD5402	Approved
0.7254	Intermediate Similarity	NPD4908	Phase 1
0.7244	Intermediate Similarity	NPD1934	Approved
0.7241	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5124	Phase 1
0.7239	Intermediate Similarity	NPD7157	Approved
0.7234	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD2684	Approved
0.723	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD4626	Approved
0.7226	Intermediate Similarity	NPD17	Approved
0.7226	Intermediate Similarity	NPD4380	Phase 2
0.7222	Intermediate Similarity	NPD6166	Phase 2
0.7222	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD8032	Phase 2
0.7206	Intermediate Similarity	NPD1894	Discontinued
0.72	Intermediate Similarity	NPD4110	Phase 3
0.72	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD7819	Suspended
0.7195	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6090	Discontinued
0.7183	Intermediate Similarity	NPD2237	Approved
0.7181	Intermediate Similarity	NPD1549	Phase 2
0.7172	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD1613	Approved
0.7172	Intermediate Similarity	NPD4140	Approved
0.7163	Intermediate Similarity	NPD3266	Approved
0.7163	Intermediate Similarity	NPD3267	Approved
0.7153	Intermediate Similarity	NPD5691	Approved
0.7143	Intermediate Similarity	NPD6959	Discontinued
0.7143	Intermediate Similarity	NPD7635	Approved
0.7143	Intermediate Similarity	NPD4359	Approved
0.7133	Intermediate Similarity	NPD6832	Phase 2
0.7133	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD4618	Approved
0.7123	Intermediate Similarity	NPD4622	Approved
0.7122	Intermediate Similarity	NPD1610	Phase 2
0.7122	Intermediate Similarity	NPD1091	Approved
0.7122	Intermediate Similarity	NPD1281	Approved
0.7114	Intermediate Similarity	NPD6800	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD2798	Approved
0.7099	Intermediate Similarity	NPD3787	Discontinued
0.7095	Intermediate Similarity	NPD4308	Phase 3
0.7092	Intermediate Similarity	NPD8651	Approved
0.7091	Intermediate Similarity	NPD5844	Phase 1
0.7089	Intermediate Similarity	NPD2801	Approved
0.7089	Intermediate Similarity	NPD8455	Phase 2
0.7086	Intermediate Similarity	NPD7976	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD4628	Phase 3
0.7081	Intermediate Similarity	NPD5494	Approved
0.7078	Intermediate Similarity	NPD6273	Approved
0.7071	Intermediate Similarity	NPD9717	Approved
0.7071	Intermediate Similarity	NPD2232	Approved
0.7071	Intermediate Similarity	NPD2230	Approved
0.7071	Intermediate Similarity	NPD2233	Approved
0.7067	Intermediate Similarity	NPD5958	Discontinued
0.7067	Intermediate Similarity	NPD4534	Discontinued
0.7067	Intermediate Similarity	NPD2897	Discontinued
0.7051	Intermediate Similarity	NPD3226	Approved
0.7047	Intermediate Similarity	NPD2438	Suspended
0.7042	Intermediate Similarity	NPD1203	Approved
0.7037	Intermediate Similarity	NPD2629	Approved
0.7027	Intermediate Similarity	NPD5689	Approved
0.7027	Intermediate Similarity	NPD5688	Approved
0.7025	Intermediate Similarity	NPD6801	Discontinued
0.7021	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD5327	Phase 3
0.702	Intermediate Similarity	NPD6674	Discontinued
0.7014	Intermediate Similarity	NPD2614	Approved
0.7013	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD447	Suspended
0.7007	Intermediate Similarity	NPD5735	Approved
0.7	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2344	Approved
0.7	Intermediate Similarity	NPD3882	Suspended
0.6994	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD3690	Phase 2
0.6993	Remote Similarity	NPD6666	Approved
0.6993	Remote Similarity	NPD6667	Approved
0.6993	Remote Similarity	NPD3691	Phase 2
0.6993	Remote Similarity	NPD6584	Phase 3
0.6986	Remote Similarity	NPD4870	Approved
0.6986	Remote Similarity	NPD6663	Approved
0.6982	Remote Similarity	NPD8312	Approved
0.6982	Remote Similarity	NPD8313	Approved
0.6981	Remote Similarity	NPD5929	Approved
0.6978	Remote Similarity	NPD2932	Approved
0.6978	Remote Similarity	NPD3019	Approved
0.6968	Remote Similarity	NPD2676	Approved
0.6968	Remote Similarity	NPD5049	Phase 3
0.6968	Remote Similarity	NPD2675	Approved
0.6968	Remote Similarity	NPD1512	Approved
0.6966	Remote Similarity	NPD3027	Phase 3
0.6964	Remote Similarity	NPD7251	Discontinued
0.6964	Remote Similarity	NPD6559	Discontinued
0.6962	Remote Similarity	NPD7411	Suspended
0.6959	Remote Similarity	NPD6353	Approved
0.6957	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD7074	Phase 3
0.6944	Remote Similarity	NPD5736	Approved
0.6944	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD7458	Discontinued
0.6939	Remote Similarity	NPD2238	Phase 2
0.6933	Remote Similarity	NPD2531	Phase 2
0.6933	Remote Similarity	NPD8127	Discontinued
0.6933	Remote Similarity	NPD2796	Approved
0.6933	Remote Similarity	NPD1501	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD3847	Discontinued
0.6928	Remote Similarity	NPD3751	Discontinued
0.6923	Remote Similarity	NPD7427	Discontinued
0.6923	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7808	Phase 3
0.6923	Remote Similarity	NPD5403	Approved
0.6918	Remote Similarity	NPD411	Approved
0.6918	Remote Similarity	NPD37	Approved
0.6913	Remote Similarity	NPD4536	Approved
0.6913	Remote Similarity	NPD4538	Approved
0.6913	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD2800	Approved

Structure

NPC474246 OpenBabel07101718322D 31 32 0 0 1 0 0 0 0 0999 V2000 -8.9724 2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1971 1.4826 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 -8.0758 -0.6387 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 -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 -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 -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 -8.5241 1.0343 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 -9.2312 1.7414 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 -7.1099 -0.3799 0.0000 C 0 0 3 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 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 -7.5582 1.2932 0.0000 C 0 0 1 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 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 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2993 2.2591 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 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 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 6 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 27 6 1 6 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11235780
ChEMBL	CHEMBL464145
ZINC

Physicochemical Properties

Molecular Weight:	430.31
ALogP:	2.1977
MLogP:	3.99
XLogP:	6.068
# Rotatable Bonds:	19
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	31

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