NPASS Natural Product

Natural Product: NPC196621

Natural Product ID:	NPC196621
Common Name:	Sargachromanol P
IUPAC Name:	(4R,5R)-4-[(E)-5-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2-methylpent-2-enyl]-2-methyl-5-(2-methylprop-1-enyl)cyclopent-2-en-1-one
Synonyms:	Sargachromanol P
Molecular Formula:	C27H36O3
Standard InCHIKey:	NDNRSEWGNFSFQF-OBGZPPDCSA-N
Standard InCHI:	InChI=1S/C27H36O3/c1-17(2)12-24-22(14-19(4)25(24)29)13-18(3)8-7-10-27(6)11-9-21-16-23(28)15-20(5)26(21)30-27/h8,12,14-16,22,24,28H,7,9-11,13H2,1-6H3/b18-8+/t22-,24+,27-/m1/s1
Canonical SMILES:	C/C(=CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/C[C@@H]1C=C(C(=O)[C@H]1C=C(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
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
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	100	ug/ml	Open TG-GATES in vivo data: Organ Weight
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	>	100	ug/ml	26403929
NPT1	Others	Radical scavenging activity		Activity	=	88.8	%	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100	ug/ml	24582402
NPT1087	Individual Protein	Isocitrate lyase	Candida albicans	IC50	=	60.8	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	200800	nM	PubChem BioAssay data set
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	100	ug/ml	20038618
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	22801644
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	>	100	ug/ml	12027756

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 NPC196621 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	218
0.1-0.2	1136
0.2-0.3	1934
0.3-0.4	4884
0.4-0.5	8664
0.5-0.6	2937
0.6-0.7	7968
0.7-0.8	3060
0.8-0.85	52
0.85-0.9	36
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8931	High Similarity	NPC118253
0.8898	High Similarity	NPC276962
0.8898	High Similarity	NPC474237
0.8898	High Similarity	NPC147896
0.8898	High Similarity	NPC190086
0.8862	High Similarity	NPC238176
0.8862	High Similarity	NPC187993
0.8855	High Similarity	NPC474246
0.8855	High Similarity	NPC474143
0.8846	High Similarity	NPC271832
0.8846	High Similarity	NPC59654
0.8837	High Similarity	NPC95034
0.8837	High Similarity	NPC142087
0.878	High Similarity	NPC69539
0.8779	High Similarity	NPC475880
0.8661	High Similarity	NPC48623
0.8661	High Similarity	NPC168707
0.8651	High Similarity	NPC474131
0.8647	High Similarity	NPC329427
0.8647	High Similarity	NPC317601
0.8647	High Similarity	NPC251549
0.8613	High Similarity	NPC475012
0.8594	High Similarity	NPC49441
0.8583	High Similarity	NPC45663
0.8571	High Similarity	NPC32152
0.855	High Similarity	NPC477214
0.855	High Similarity	NPC319422
0.855	High Similarity	NPC477211
0.855	High Similarity	NPC477212
0.8529	High Similarity	NPC474610
0.8529	High Similarity	NPC64157
0.8529	High Similarity	NPC21797
0.8529	High Similarity	NPC278832
0.8529	High Similarity	NPC194847
0.8519	High Similarity	NPC477210
0.8504	High Similarity	NPC232295
0.8485	Intermediate Similarity	NPC81261
0.8425	Intermediate Similarity	NPC51341
0.84	Intermediate Similarity	NPC473718
0.8397	Intermediate Similarity	NPC477213
0.8372	Intermediate Similarity	NPC476165
0.8369	Intermediate Similarity	NPC316691
0.8346	Intermediate Similarity	NPC201419
0.8346	Intermediate Similarity	NPC139047
0.831	Intermediate Similarity	NPC471600
0.8308	Intermediate Similarity	NPC302211
0.8308	Intermediate Similarity	NPC46586
0.8308	Intermediate Similarity	NPC204535
0.8298	Intermediate Similarity	NPC474154
0.8284	Intermediate Similarity	NPC206028
0.8248	Intermediate Similarity	NPC265793
0.8244	Intermediate Similarity	NPC474130
0.8222	Intermediate Similarity	NPC278787
0.8214	Intermediate Similarity	NPC79372
0.8214	Intermediate Similarity	NPC76312
0.8211	Intermediate Similarity	NPC26013
0.8211	Intermediate Similarity	NPC282855
0.8201	Intermediate Similarity	NPC98804
0.8201	Intermediate Similarity	NPC130976
0.8189	Intermediate Similarity	NPC236070
0.8189	Intermediate Similarity	NPC126759
0.8189	Intermediate Similarity	NPC242580
0.8182	Intermediate Similarity	NPC61685
0.8182	Intermediate Similarity	NPC248557
0.8162	Intermediate Similarity	NPC258073
0.8162	Intermediate Similarity	NPC141549
0.816	Intermediate Similarity	NPC474920
0.8145	Intermediate Similarity	NPC208229
0.814	Intermediate Similarity	NPC471449
0.813	Intermediate Similarity	NPC68260
0.813	Intermediate Similarity	NPC279887
0.812	Intermediate Similarity	NPC320847
0.812	Intermediate Similarity	NPC224657
0.8116	Intermediate Similarity	NPC27394
0.8102	Intermediate Similarity	NPC312560
0.8088	Intermediate Similarity	NPC7569
0.8074	Intermediate Similarity	NPC176590
0.8074	Intermediate Similarity	NPC47288
0.8058	Intermediate Similarity	NPC22222
0.8058	Intermediate Similarity	NPC281513
0.8042	Intermediate Similarity	NPC329493
0.8031	Intermediate Similarity	NPC114918
0.8031	Intermediate Similarity	NPC114144
0.8028	Intermediate Similarity	NPC475063
0.8028	Intermediate Similarity	NPC475044
0.8016	Intermediate Similarity	NPC98372
0.8015	Intermediate Similarity	NPC474175
0.8014	Intermediate Similarity	NPC265335
0.7986	Intermediate Similarity	NPC474599
0.7972	Intermediate Similarity	NPC477272
0.7971	Intermediate Similarity	NPC27578
0.7971	Intermediate Similarity	NPC289624
0.7958	Intermediate Similarity	NPC475045
0.7956	Intermediate Similarity	NPC475102
0.7956	Intermediate Similarity	NPC470725
0.7953	Intermediate Similarity	NPC296144
0.7953	Intermediate Similarity	NPC28784
0.7943	Intermediate Similarity	NPC477534
0.7939	Intermediate Similarity	NPC14177
0.7929	Intermediate Similarity	NPC475011
0.7923	Intermediate Similarity	NPC283616
0.7914	Intermediate Similarity	NPC470871
0.791	Intermediate Similarity	NPC89630
0.7907	Intermediate Similarity	NPC163398
0.7905	Intermediate Similarity	NPC223988
0.7899	Intermediate Similarity	NPC153019
0.7891	Intermediate Similarity	NPC474114
0.7891	Intermediate Similarity	NPC474050
0.7891	Intermediate Similarity	NPC473931
0.7887	Intermediate Similarity	NPC476025
0.7887	Intermediate Similarity	NPC475005
0.7887	Intermediate Similarity	NPC62735
0.7887	Intermediate Similarity	NPC474943
0.7887	Intermediate Similarity	NPC475028
0.7883	Intermediate Similarity	NPC473019
0.7852	Intermediate Similarity	NPC279118
0.7846	Intermediate Similarity	NPC263754
0.7846	Intermediate Similarity	NPC183154
0.7838	Intermediate Similarity	NPC186397
0.7838	Intermediate Similarity	NPC37135
0.7836	Intermediate Similarity	NPC261992
0.7832	Intermediate Similarity	NPC470672
0.7832	Intermediate Similarity	NPC474504
0.7832	Intermediate Similarity	NPC470671
0.7832	Intermediate Similarity	NPC474487
0.7826	Intermediate Similarity	NPC253488
0.7826	Intermediate Similarity	NPC109778
0.7823	Intermediate Similarity	NPC211565
0.782	Intermediate Similarity	NPC475839
0.7817	Intermediate Similarity	NPC309452
0.7808	Intermediate Similarity	NPC469642
0.7803	Intermediate Similarity	NPC474874
0.7801	Intermediate Similarity	NPC291119
0.7801	Intermediate Similarity	NPC281169
0.78	Intermediate Similarity	NPC149085
0.7795	Intermediate Similarity	NPC275627
0.7794	Intermediate Similarity	NPC128321
0.7786	Intermediate Similarity	NPC477536
0.7786	Intermediate Similarity	NPC211352
0.7785	Intermediate Similarity	NPC266499
0.7778	Intermediate Similarity	NPC196448
0.777	Intermediate Similarity	NPC150215
0.777	Intermediate Similarity	NPC279596
0.7769	Intermediate Similarity	NPC19290
0.7762	Intermediate Similarity	NPC98395
0.7762	Intermediate Similarity	NPC148738
0.7762	Intermediate Similarity	NPC327612
0.7762	Intermediate Similarity	NPC319870
0.7762	Intermediate Similarity	NPC73078
0.7761	Intermediate Similarity	NPC477151
0.7761	Intermediate Similarity	NPC188997
0.7761	Intermediate Similarity	NPC132518
0.776	Intermediate Similarity	NPC233320
0.7754	Intermediate Similarity	NPC939
0.7746	Intermediate Similarity	NPC163029
0.7746	Intermediate Similarity	NPC115861
0.7746	Intermediate Similarity	NPC472881
0.7744	Intermediate Similarity	NPC96423
0.7744	Intermediate Similarity	NPC131868
0.7744	Intermediate Similarity	NPC129176
0.7744	Intermediate Similarity	NPC473875
0.7744	Intermediate Similarity	NPC322569
0.774	Intermediate Similarity	NPC158871
0.7737	Intermediate Similarity	NPC298884
0.7737	Intermediate Similarity	NPC473993
0.7737	Intermediate Similarity	NPC156298
0.7733	Intermediate Similarity	NPC227122
0.7733	Intermediate Similarity	NPC120105
0.7733	Intermediate Similarity	NPC101957
0.7727	Intermediate Similarity	NPC476020
0.7724	Intermediate Similarity	NPC124365
0.7724	Intermediate Similarity	NPC145673
0.7721	Intermediate Similarity	NPC470858
0.7721	Intermediate Similarity	NPC28476
0.7721	Intermediate Similarity	NPC252962
0.7721	Intermediate Similarity	NPC133407
0.771	Intermediate Similarity	NPC238075
0.7708	Intermediate Similarity	NPC473988
0.7708	Intermediate Similarity	NPC18457
0.7704	Intermediate Similarity	NPC248786
0.7704	Intermediate Similarity	NPC96940
0.7704	Intermediate Similarity	NPC477152
0.7704	Intermediate Similarity	NPC118853
0.7703	Intermediate Similarity	NPC477955
0.7703	Intermediate Similarity	NPC60389
0.7698	Intermediate Similarity	NPC2989
0.7698	Intermediate Similarity	NPC327457
0.7698	Intermediate Similarity	NPC86774
0.7698	Intermediate Similarity	NPC245395
0.7697	Intermediate Similarity	NPC178964
0.7697	Intermediate Similarity	NPC280530
0.7697	Intermediate Similarity	NPC95842
0.7692	Intermediate Similarity	NPC470722
0.7692	Intermediate Similarity	NPC6100
0.7692	Intermediate Similarity	NPC470721
0.7692	Intermediate Similarity	NPC156888
0.7687	Intermediate Similarity	NPC251259
0.7687	Intermediate Similarity	NPC89664
0.7687	Intermediate Similarity	NPC274085
0.768	Intermediate Similarity	NPC469913

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC196621 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	926
0.2-0.3	1256
0.3-0.4	2309
0.4-0.5	2328
0.5-0.6	1348
0.6-0.7	626
0.7-0.8	106
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8548	High Similarity	NPD6671	Approved
0.8189	Intermediate Similarity	NPD7340	Approved
0.8099	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8045	Intermediate Similarity	NPD6696	Suspended
0.7953	Intermediate Similarity	NPD1398	Phase 1
0.7943	Intermediate Similarity	NPD6099	Approved
0.7943	Intermediate Similarity	NPD6100	Approved
0.7852	Intermediate Similarity	NPD2797	Approved
0.7817	Intermediate Similarity	NPD2935	Discontinued
0.7762	Intermediate Similarity	NPD2346	Discontinued
0.7746	Intermediate Similarity	NPD2799	Discontinued
0.7744	Intermediate Similarity	NPD3496	Discontinued
0.7737	Intermediate Similarity	NPD2861	Phase 2
0.771	Intermediate Similarity	NPD7644	Approved
0.7704	Intermediate Similarity	NPD4749	Approved
0.7698	Intermediate Similarity	NPD3268	Approved
0.7639	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD2424	Discontinued
0.7571	Intermediate Similarity	NPD2313	Discontinued
0.7571	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7537	Intermediate Similarity	NPD4626	Approved
0.7536	Intermediate Similarity	NPD2798	Approved
0.7517	Intermediate Similarity	NPD2344	Approved
0.75	Intermediate Similarity	NPD4625	Phase 3
0.75	Intermediate Similarity	NPD1608	Approved
0.7465	Intermediate Similarity	NPD4060	Phase 1
0.7447	Intermediate Similarity	NPD7985	Registered
0.7426	Intermediate Similarity	NPD1611	Approved
0.7413	Intermediate Similarity	NPD6355	Discontinued
0.7405	Intermediate Similarity	NPD1241	Discontinued
0.7394	Intermediate Similarity	NPD8032	Phase 2
0.7338	Intermediate Similarity	NPD3266	Approved
0.7338	Intermediate Similarity	NPD3267	Approved
0.7333	Intermediate Similarity	NPD5691	Approved
0.7333	Intermediate Similarity	NPD5585	Approved
0.7333	Intermediate Similarity	NPD1651	Approved
0.7328	Intermediate Similarity	NPD7635	Approved
0.732	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD3226	Approved
0.7319	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD2309	Approved
0.7299	Intermediate Similarity	NPD1535	Discovery
0.7299	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD17	Approved
0.7279	Intermediate Similarity	NPD1778	Approved
0.7279	Intermediate Similarity	NPD6005	Phase 3
0.7279	Intermediate Similarity	NPD6004	Phase 3
0.7279	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD6002	Phase 3
0.7279	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD1283	Approved
0.7266	Intermediate Similarity	NPD968	Approved
0.7266	Intermediate Similarity	NPD1876	Approved
0.726	Intermediate Similarity	NPD4308	Phase 3
0.7255	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD7095	Approved
0.7246	Intermediate Similarity	NPD1481	Phase 2
0.7246	Intermediate Similarity	NPD9717	Approved
0.7244	Intermediate Similarity	NPD7819	Suspended
0.7244	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6653	Approved
0.7214	Intermediate Similarity	NPD1203	Approved
0.7203	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD2800	Approved
0.7179	Intermediate Similarity	NPD6844	Discontinued
0.7172	Intermediate Similarity	NPD447	Suspended
0.7171	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD5763	Approved
0.7162	Intermediate Similarity	NPD5762	Approved
0.7153	Intermediate Similarity	NPD3019	Approved
0.7153	Intermediate Similarity	NPD2932	Approved
0.7143	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD7003	Approved
0.7133	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD3750	Approved
0.7125	Intermediate Similarity	NPD5494	Approved
0.7124	Intermediate Similarity	NPD6273	Approved
0.7122	Intermediate Similarity	NPD2233	Approved
0.7122	Intermediate Similarity	NPD2232	Approved
0.7122	Intermediate Similarity	NPD2230	Approved
0.7113	Intermediate Similarity	NPD2237	Approved
0.7095	Intermediate Similarity	NPD4476	Approved
0.7095	Intermediate Similarity	NPD4477	Approved
0.7083	Intermediate Similarity	NPD411	Approved
0.708	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD7097	Phase 1
0.7071	Intermediate Similarity	NPD4359	Approved
0.7063	Intermediate Similarity	NPD6832	Phase 2
0.7063	Intermediate Similarity	NPD4908	Phase 1
0.7059	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD9697	Approved
0.705	Intermediate Similarity	NPD422	Phase 1
0.705	Intermediate Similarity	NPD1281	Approved
0.705	Intermediate Similarity	NPD1610	Phase 2
0.7042	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD7033	Discontinued
0.7025	Intermediate Similarity	NPD2801	Approved
0.7021	Intermediate Similarity	NPD3225	Approved
0.7013	Intermediate Similarity	NPD6090	Discontinued
0.7007	Intermediate Similarity	NPD2157	Approved
0.7007	Intermediate Similarity	NPD6353	Approved
0.7	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1549	Phase 2
0.7	Intermediate Similarity	NPD3972	Approved
0.7	Intermediate Similarity	NPD7075	Discontinued
0.6987	Remote Similarity	NPD7458	Discontinued
0.6986	Remote Similarity	NPD4140	Approved
0.6986	Remote Similarity	NPD1240	Approved
0.6986	Remote Similarity	NPD2979	Phase 3
0.6986	Remote Similarity	NPD4307	Phase 2
0.6985	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD6959	Discontinued
0.6975	Remote Similarity	NPD8127	Discontinued
0.6972	Remote Similarity	NPD6362	Approved
0.6966	Remote Similarity	NPD6798	Discontinued
0.6966	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD1934	Approved
0.695	Remote Similarity	NPD5327	Phase 3
0.6948	Remote Similarity	NPD2532	Approved
0.6948	Remote Similarity	NPD2533	Approved
0.6948	Remote Similarity	NPD2534	Approved
0.6943	Remote Similarity	NPD4380	Phase 2
0.6941	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD4618	Approved
0.6939	Remote Similarity	NPD4622	Approved
0.6939	Remote Similarity	NPD5124	Phase 1
0.6937	Remote Similarity	NPD7768	Phase 2
0.6935	Remote Similarity	NPD845	Approved
0.6934	Remote Similarity	NPD5536	Phase 2
0.6933	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD1201	Approved
0.6928	Remote Similarity	NPD5844	Phase 1
0.6923	Remote Similarity	NPD5647	Approved
0.6923	Remote Similarity	NPD4624	Approved
0.6918	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD5929	Approved
0.6918	Remote Similarity	NPD6233	Phase 2
0.6912	Remote Similarity	NPD7157	Approved
0.6908	Remote Similarity	NPD8166	Discontinued
0.6908	Remote Similarity	NPD4628	Phase 3
0.6908	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD4110	Phase 3
0.6908	Remote Similarity	NPD7976	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD288	Approved
0.6903	Remote Similarity	NPD5049	Phase 3
0.6899	Remote Similarity	NPD7411	Suspended
0.6894	Remote Similarity	NPD2684	Approved
0.6892	Remote Similarity	NPD1607	Approved
0.6892	Remote Similarity	NPD4097	Suspended
0.6884	Remote Similarity	NPD1894	Discontinued
0.6883	Remote Similarity	NPD1511	Approved
0.6879	Remote Similarity	NPD2231	Phase 2
0.6879	Remote Similarity	NPD2235	Phase 2
0.6875	Remote Similarity	NPD5736	Approved
0.6875	Remote Similarity	NPD1712	Approved
0.6875	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.687	Remote Similarity	NPD3134	Approved
0.6867	Remote Similarity	NPD6032	Approved
0.6867	Remote Similarity	NPD2796	Approved
0.6861	Remote Similarity	NPD9493	Approved
0.6855	Remote Similarity	NPD7577	Discontinued
0.6853	Remote Similarity	NPD1470	Approved
0.6849	Remote Similarity	NPD3764	Approved
0.6846	Remote Similarity	NPD5689	Approved
0.6846	Remote Similarity	NPD5688	Approved
0.6842	Remote Similarity	NPD1243	Approved
0.6842	Remote Similarity	NPD4750	Phase 3
0.6835	Remote Similarity	NPD7028	Phase 2
0.6832	Remote Similarity	NPD3882	Suspended
0.6832	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD2614	Approved
0.6825	Remote Similarity	NPD844	Approved
0.6824	Remote Similarity	NPD8313	Approved
0.6824	Remote Similarity	NPD8312	Approved
0.6824	Remote Similarity	NPD5735	Approved
0.6821	Remote Similarity	NPD1471	Phase 3
0.6818	Remote Similarity	NPD290	Approved
0.6818	Remote Similarity	NPD6666	Approved
0.6818	Remote Similarity	NPD6667	Approved
0.6815	Remote Similarity	NPD7843	Approved
0.6815	Remote Similarity	NPD5535	Approved
0.6807	Remote Similarity	NPD3446	Phase 1
0.6806	Remote Similarity	NPD6584	Phase 3
0.6805	Remote Similarity	NPD6559	Discontinued
0.6803	Remote Similarity	NPD4870	Approved
0.6803	Remote Similarity	NPD6663	Approved
0.68	Remote Similarity	NPD3748	Approved
0.68	Remote Similarity	NPD1510	Phase 2
0.6797	Remote Similarity	NPD3020	Approved
0.6795	Remote Similarity	NPD1512	Approved
0.6792	Remote Similarity	NPD7615	Clinical (unspecified phase)

Structure

NPC196621 OpenBabel07101719132D 30 32 0 0 1 0 0 0 0 0999 V2000 -4.7116 5.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2549 4.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5379 1.0582 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 0.0579 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 0.0176 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 -1.5731 -1.2071 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 -4.8023 3.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 0.8719 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 4.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6044 1.4165 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 1.5012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 2.4348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3455 2.3824 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 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9749 3.1596 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 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 26 1 0 0 0 0 22 13 1 6 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 12 1 1 0 0 0 24 25 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 6 1 1 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11463959
ChEMBL	CHEMBL464154
ZINC

Physicochemical Properties

Molecular Weight:	408.27
ALogP:	4.0026
MLogP:	4.1
XLogP:	5.389
# Rotatable Bonds:	13
Polar Surface Area:	46.53
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	30

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