NPASS Natural Product

Natural Product: NPC117579

Natural Product ID:	NPC117579
Common Name:	Decussatin
IUPAC Name:	8-hydroxy-1,2,6-trimethoxyxanthen-9-one
Synonyms:	Decussatin
Molecular Formula:	C16H14O6
Standard InCHIKey:	VYRIGRQQKUZPEX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3
Canonical SMILES:	COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO31357	Gentiana barbata	Species	Gentianaceae	Eukaryota	DOI[10.1007/BF00629774]
NPO14781	Anthocleista vogelii	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)97499-5]
NPO15376	Gentiana ramosa	Species	Gentianaceae	Eukaryota	Bull. Mus. Hist. Nat. (Paris),1977,12: 23
NPO31418	Gentiana rostanii	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0021-9673(00)89757-5]
NPO19150	Swertia hookeri	Species	Gentianaceae	Eukaryota	DOI[10.1016/0031-9422(80)85027-8]
NPO31453	Swertia mileensis	Species	Gentianaceae	Eukaryota	Yunnan Zhiwu Yanjiu,1982,4: 68
NPO19645	Chironia krebsii	Species	Gentianaceae	Eukaryota	DOI[10.1016/0031-9422(91)80080-K]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	TCM_Taiwan*
NPO19705	Gentianella campestris	Species	Gentianaceae	Eukaryota	Bull. Mus. Hist. Nat. (Paris),1977,12: 23
NPO456	Swertia dilatata	Species	Gentianaceae	Eukaryota	PMID[4472648]
NPO20737	Centaurium cachanlahuen	Species	Gentianaceae	Eukaryota	DOI[10.1007/BF01972262]
NPO6082	Centaurium pulchellum	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)83457-3]
NPO21803	Gentianopsis paludosa	Species	Gentianaceae	Eukaryota	Chung TsaoYao,1980,11: 149
NPO6601	Canscora decussata	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)89890-8]
NPO21898	Swertia petiolata	Species	Gentianaceae	Eukaryota	Fitoterapia,1981,52: 5
NPO927	Swertia mussotii	Species	Gentianaceae	Eukaryota	Chemical Abstracts,1982,96: 119014
NPO22057	Gentiana kochiana	Species	Gentianaceae	Eukaryota	Acad. Sci. Paris,1968,267: 423
NPO9389	Swertia bimaculata	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)98635-7]
NPO22457	Swertia calycina	Species	Gentianaceae	Eukaryota	DOI[10.1002/cbdv.200490123]
NPO29696	Swertiae mileensis herba	NA	NA	NA	TCMSP*
NPO23163	Schultesia lisianthoides	Species	Gentianaceae	Eukaryota	DOI[10.1016/0031-9422(95)00483-N]
NPO24069	Swertia patens	Species	Gentianaceae	Eukaryota	Yunnan Zhiwu Yanjiu,1984,6: 341
NPO2446	Gentiana verna	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0021-9673(00)89757-5]
NPO26420	Swertia perennis	Species	Gentianaceae	Eukaryota	PMID[931752]
NPO26491	Swertia nervosa	Species	Gentianaceae	Eukaryota	PMID[4472648]
NPO2743	Swertia purpurascens	Species	Gentianaceae	Eukaryota	PMID[1133711]
NPO27521	Swertia iberica	Species	Gentianaceae	Eukaryota	Zhiwu Xuebao,1992,34: 886
NPO2806	Gentiana nivalis	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)94333-4]
NPO28551	Centaurium erythraea	Species	Gentianaceae	Eukaryota	DOI[10.1021/np50044a037]
NPO29896	Gentiana ciliata	Species	Gentianaceae	Eukaryota	Bull. Mus. Hist. Nat. (Paris),1976,10: 45
NPO29902	Gentiana tenella	Species	Gentianaceae	Eukaryota	Bull. Mus. Hist. Nat. (Paris),1977,12: 23
NPO30126	Swertia lawii	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)98635-7]
NPO30183	Swertia racemosa	Species	Gentianaceae	Eukaryota	PMID[4472648]
NPO30223	Swertia chirata	Species	Gentianaceae	Eukaryota	Leather Sci.,1973,20: 132
NPO22057	Gentiana kochiana	Species	Gentianaceae	Eukaryota	PMID[18406151]
NPO30581	Swertia perfoliata	Species	Gentianaceae	Eukaryota	Fitoterapia,1981,52: 5
NPO11789	Swertia decussata	Species	Gentianaceae	Eukaryota	PMID[16286309]
NPO30741	Gentiana schleicheri	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0021-9673(00)89757-5]
NPO1186	Comastoma pulmonarium	Species	Gentianaceae	Eukaryota	Zhiwu Xuebao,1988,30: 303
NPO30789	Eustoma grandiflorum	Species	Gentianaceae	Eukaryota	PMID[559754]
NPO30871	Orphium frutescens	Species	Gentianaceae	Eukaryota	Journal of Plant Physiology,1992,139: 632
NPO12166	Gentiana bavarica	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)86673-X]
NPO31011	Centaurium linariifolium	Species	Gentianaceae	Eukaryota	DOI[10.1021/np50042a027]
NPO1238	Gentiana brachyphylla	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)94333-4]
NPO31064	Gentiana favratii	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)94333-4]
NPO1362	Swertia paniculata	Species	Gentianaceae	Eukaryota	Planta Med.,1982,45: 61
NPO31075	Gentiana detonsa	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0031-9422(00)84162-X]
NPO13785	Gentiana utriculosa	Species	Gentianaceae	Eukaryota	DOI[10.1016/S0021-9673(00)89757-5]
NPO31260	Swertia gracilescens	Species	Gentianaceae	Eukaryota	PMID[4472648]
NPO14238	Swertia punicea	Species	Gentianaceae	Eukaryota	DOI[10.1021/np50072a022]

Biological Activity

Activity Type	# Activity
IC50	3
Kd	1

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Kd	=	28800	nM	10890160
NPT261	Individual Protein	Monoamine oxidase A	Homo sapiens	IC50	=	19000	nM	15482934
NPT76	Cell Line	C6	Rattus norvegicus	IC50	>	100000	nM	18406151
NPT380	Cell Line	U-251	Homo sapiens	IC50	>	100000	nM	18406151

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 NPC117579 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	314
0.1-0.2	1251
0.2-0.3	2697
0.3-0.4	6764
0.4-0.5	6189
0.5-0.6	2296
0.6-0.7	3463
0.7-0.8	4178
0.8-0.85	1689
0.85-0.9	1351
0.9-0.95	565
0.95-1	132

Similarity Score	Similarity Level	Natural Product ID
0.9862	High Similarity	NPC149614
0.9796	High Similarity	NPC472909
0.9796	High Similarity	NPC37392
0.9795	High Similarity	NPC180234
0.9795	High Similarity	NPC120537
0.9795	High Similarity	NPC199100
0.9793	High Similarity	NPC179183
0.9793	High Similarity	NPC306821
0.973	High Similarity	NPC255106
0.973	High Similarity	NPC235165
0.9728	High Similarity	NPC292214
0.9728	High Similarity	NPC472915
0.9728	High Similarity	NPC88645
0.9728	High Similarity	NPC167091
0.9728	High Similarity	NPC271779
0.9728	High Similarity	NPC206238
0.9726	High Similarity	NPC208043
0.9726	High Similarity	NPC226973
0.9664	High Similarity	NPC472914
0.9664	High Similarity	NPC48208
0.9664	High Similarity	NPC474208
0.9664	High Similarity	NPC96167
0.9664	High Similarity	NPC472913
0.9664	High Similarity	NPC475267
0.9664	High Similarity	NPC474836
0.9664	High Similarity	NPC472911
0.9664	High Similarity	NPC472910
0.9664	High Similarity	NPC181960
0.9664	High Similarity	NPC245758
0.9664	High Similarity	NPC222814
0.9664	High Similarity	NPC99597
0.9664	High Similarity	NPC162869
0.9664	High Similarity	NPC78225
0.9664	High Similarity	NPC156057
0.9664	High Similarity	NPC210084
0.9662	High Similarity	NPC2928
0.966	High Similarity	NPC301323
0.966	High Similarity	NPC275722
0.966	High Similarity	NPC293183
0.966	High Similarity	NPC83508
0.966	High Similarity	NPC161277
0.966	High Similarity	NPC301123
0.966	High Similarity	NPC162313
0.966	High Similarity	NPC275836
0.966	High Similarity	NPC256283
0.966	High Similarity	NPC57030
0.966	High Similarity	NPC25270
0.966	High Similarity	NPC241498
0.966	High Similarity	NPC198826
0.966	High Similarity	NPC239128
0.966	High Similarity	NPC100887
0.966	High Similarity	NPC120163
0.966	High Similarity	NPC187498
0.966	High Similarity	NPC101996
0.966	High Similarity	NPC131624
0.966	High Similarity	NPC71334
0.966	High Similarity	NPC212678
0.966	High Similarity	NPC39007
0.966	High Similarity	NPC222830
0.966	High Similarity	NPC188203
0.966	High Similarity	NPC156222
0.9658	High Similarity	NPC61620
0.9658	High Similarity	NPC62042
0.96	High Similarity	NPC152904
0.9597	High Similarity	NPC68093
0.9597	High Similarity	NPC472916
0.9597	High Similarity	NPC191146
0.9595	High Similarity	NPC274327
0.9595	High Similarity	NPC183878
0.9595	High Similarity	NPC145379
0.9595	High Similarity	NPC160951
0.9595	High Similarity	NPC86485
0.9595	High Similarity	NPC255350
0.9595	High Similarity	NPC176775
0.9595	High Similarity	NPC280937
0.9595	High Similarity	NPC231018
0.9595	High Similarity	NPC47781
0.9595	High Similarity	NPC22519
0.9595	High Similarity	NPC69394
0.9592	High Similarity	NPC308451
0.9592	High Similarity	NPC251110
0.9592	High Similarity	NPC171010
0.9589	High Similarity	NPC328119
0.9586	High Similarity	NPC46941
0.9586	High Similarity	NPC12200
0.9536	High Similarity	NPC263449
0.9533	High Similarity	NPC217677
0.9533	High Similarity	NPC36852
0.9533	High Similarity	NPC476981
0.9533	High Similarity	NPC469584
0.9533	High Similarity	NPC262286
0.9533	High Similarity	NPC165977
0.9533	High Similarity	NPC300727
0.9533	High Similarity	NPC241904
0.953	High Similarity	NPC44079
0.953	High Similarity	NPC92659
0.953	High Similarity	NPC146165
0.953	High Similarity	NPC32557
0.953	High Similarity	NPC2476
0.953	High Similarity	NPC201136
0.953	High Similarity	NPC128863
0.953	High Similarity	NPC256612
0.953	High Similarity	NPC213622
0.953	High Similarity	NPC50715
0.953	High Similarity	NPC138360
0.953	High Similarity	NPC183597
0.953	High Similarity	NPC201451
0.953	High Similarity	NPC196439
0.953	High Similarity	NPC163780
0.953	High Similarity	NPC167815
0.953	High Similarity	NPC31018
0.953	High Similarity	NPC227325
0.953	High Similarity	NPC255807
0.953	High Similarity	NPC4455
0.953	High Similarity	NPC26227
0.953	High Similarity	NPC20830
0.953	High Similarity	NPC189960
0.953	High Similarity	NPC280339
0.9527	High Similarity	NPC219582
0.9527	High Similarity	NPC236637
0.9527	High Similarity	NPC142540
0.9527	High Similarity	NPC302950
0.9524	High Similarity	NPC338131
0.9524	High Similarity	NPC248102
0.9524	High Similarity	NPC184136
0.9524	High Similarity	NPC29231
0.9524	High Similarity	NPC156953
0.9521	High Similarity	NPC63256
0.9521	High Similarity	NPC276930
0.9521	High Similarity	NPC10304
0.9521	High Similarity	NPC195202
0.9517	High Similarity	NPC231013
0.9474	High Similarity	NPC266314
0.9474	High Similarity	NPC474187
0.9474	High Similarity	NPC308992
0.947	High Similarity	NPC250214
0.947	High Similarity	NPC95936
0.947	High Similarity	NPC476242
0.9467	High Similarity	NPC178854
0.9467	High Similarity	NPC274730
0.9467	High Similarity	NPC266960
0.9467	High Similarity	NPC49824
0.9467	High Similarity	NPC303255
0.9467	High Similarity	NPC245546
0.9467	High Similarity	NPC138243
0.9467	High Similarity	NPC247017
0.9467	High Similarity	NPC98661
0.9467	High Similarity	NPC43243
0.9463	High Similarity	NPC250822
0.9463	High Similarity	NPC18727
0.9463	High Similarity	NPC75279
0.9463	High Similarity	NPC276409
0.9459	High Similarity	NPC204515
0.9459	High Similarity	NPC262623
0.9459	High Similarity	NPC31363
0.9456	High Similarity	NPC183950
0.9456	High Similarity	NPC238366
0.9456	High Similarity	NPC294502
0.9456	High Similarity	NPC159103
0.9456	High Similarity	NPC137062
0.9456	High Similarity	NPC17286
0.9456	High Similarity	NPC296197
0.9456	High Similarity	NPC287101
0.9456	High Similarity	NPC223579
0.9456	High Similarity	NPC200221
0.9456	High Similarity	NPC52005
0.9456	High Similarity	NPC216318
0.9456	High Similarity	NPC259713
0.9452	High Similarity	NPC33265
0.9452	High Similarity	NPC93034
0.9452	High Similarity	NPC62536
0.9452	High Similarity	NPC119660
0.9448	High Similarity	NPC472917
0.9412	High Similarity	NPC472448
0.9412	High Similarity	NPC229632
0.9412	High Similarity	NPC83922
0.9408	High Similarity	NPC14353
0.9408	High Similarity	NPC56085
0.9408	High Similarity	NPC139036
0.9408	High Similarity	NPC475886
0.9408	High Similarity	NPC476980
0.9408	High Similarity	NPC204290
0.9408	High Similarity	NPC228785
0.9408	High Similarity	NPC474287
0.9404	High Similarity	NPC299520
0.9404	High Similarity	NPC93376
0.9404	High Similarity	NPC223787
0.9404	High Similarity	NPC189179
0.9404	High Similarity	NPC75215
0.9404	High Similarity	NPC470402
0.9404	High Similarity	NPC163524
0.9404	High Similarity	NPC101830
0.9404	High Similarity	NPC305663
0.9404	High Similarity	NPC110070
0.9404	High Similarity	NPC129684
0.9404	High Similarity	NPC287979
0.9404	High Similarity	NPC176665
0.9404	High Similarity	NPC224137
0.9404	High Similarity	NPC227192
0.9404	High Similarity	NPC203891

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC117579 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	329
0.1-0.2	905
0.2-0.3	1565
0.3-0.4	2641
0.4-0.5	1852
0.5-0.6	1115
0.6-0.7	537
0.7-0.8	156
0.8-0.85	35
0.85-0.9	22
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9595	High Similarity	NPD2801	Approved
0.9527	High Similarity	NPD1934	Approved
0.9205	High Similarity	NPD2393	Clinical (unspecified phase)
0.9116	High Similarity	NPD1511	Approved
0.8993	High Similarity	NPD1512	Approved
0.8961	High Similarity	NPD3882	Suspended
0.8924	High Similarity	NPD6168	Clinical (unspecified phase)
0.8924	High Similarity	NPD6167	Clinical (unspecified phase)
0.8924	High Similarity	NPD6166	Phase 2
0.891	High Similarity	NPD5494	Approved
0.8836	High Similarity	NPD1552	Clinical (unspecified phase)
0.8836	High Similarity	NPD1550	Clinical (unspecified phase)
0.88	High Similarity	NPD4378	Clinical (unspecified phase)
0.8776	High Similarity	NPD1549	Phase 2
0.8774	High Similarity	NPD3817	Phase 2
0.8704	High Similarity	NPD7074	Phase 3
0.8696	High Similarity	NPD3818	Discontinued
0.8659	High Similarity	NPD4338	Clinical (unspecified phase)
0.8642	High Similarity	NPD7054	Approved
0.8599	High Similarity	NPD4868	Clinical (unspecified phase)
0.8589	High Similarity	NPD7472	Approved
0.8571	High Similarity	NPD1510	Phase 2
0.8562	High Similarity	NPD6232	Discontinued
0.8552	High Similarity	NPD1240	Approved
0.8519	High Similarity	NPD7473	Discontinued
0.8516	High Similarity	NPD4380	Phase 2
0.8435	Intermediate Similarity	NPD1607	Approved
0.8434	Intermediate Similarity	NPD7808	Phase 3
0.8428	Intermediate Similarity	NPD7075	Discontinued
0.8428	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8424	Intermediate Similarity	NPD6797	Phase 2
0.8415	Intermediate Similarity	NPD5844	Phase 1
0.8389	Intermediate Similarity	NPD2796	Approved
0.8385	Intermediate Similarity	NPD1247	Approved
0.8373	Intermediate Similarity	NPD7251	Discontinued
0.8354	Intermediate Similarity	NPD7819	Suspended
0.8354	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD1465	Phase 2
0.8312	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8302	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8299	Intermediate Similarity	NPD943	Approved
0.8247	Intermediate Similarity	NPD6799	Approved
0.8228	Intermediate Similarity	NPD7411	Suspended
0.8187	Intermediate Similarity	NPD5402	Approved
0.8171	Intermediate Similarity	NPD3926	Phase 2
0.816	Intermediate Similarity	NPD6959	Discontinued
0.8158	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8151	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8146	Intermediate Similarity	NPD2935	Discontinued
0.8121	Intermediate Similarity	NPD447	Suspended
0.8105	Intermediate Similarity	NPD2800	Approved
0.8095	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8086	Intermediate Similarity	NPD3749	Approved
0.8084	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8082	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD6801	Discontinued
0.8054	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8054	Intermediate Similarity	NPD1613	Approved
0.8052	Intermediate Similarity	NPD3750	Approved
0.805	Intermediate Similarity	NPD6599	Discontinued
0.8037	Intermediate Similarity	NPD919	Approved
0.7975	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD6559	Discontinued
0.7908	Intermediate Similarity	NPD1551	Phase 2
0.7904	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD230	Phase 1
0.7881	Intermediate Similarity	NPD1933	Approved
0.7857	Intermediate Similarity	NPD2344	Approved
0.7848	Intermediate Similarity	NPD2533	Approved
0.7848	Intermediate Similarity	NPD2532	Approved
0.7848	Intermediate Similarity	NPD2534	Approved
0.7805	Intermediate Similarity	NPD7768	Phase 2
0.78	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7792	Intermediate Similarity	NPD6100	Approved
0.7792	Intermediate Similarity	NPD6099	Approved
0.7785	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD3226	Approved
0.7756	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD920	Approved
0.775	Intermediate Similarity	NPD5403	Approved
0.7742	Intermediate Similarity	NPD2346	Discontinued
0.7736	Intermediate Similarity	NPD5401	Approved
0.7735	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD3027	Phase 3
0.7727	Intermediate Similarity	NPD3748	Approved
0.7727	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD3751	Discontinued
0.7682	Intermediate Similarity	NPD2313	Discontinued
0.7658	Intermediate Similarity	NPD2309	Approved
0.7643	Intermediate Similarity	NPD1243	Approved
0.7627	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD7199	Phase 2
0.7613	Intermediate Similarity	NPD2799	Discontinued
0.76	Intermediate Similarity	NPD9494	Approved
0.7597	Intermediate Similarity	NPD6651	Approved
0.7595	Intermediate Similarity	NPD4628	Phase 3
0.7593	Intermediate Similarity	NPD1653	Approved
0.7584	Intermediate Similarity	NPD1203	Approved
0.7574	Intermediate Similarity	NPD3787	Discontinued
0.7572	Intermediate Similarity	NPD5953	Discontinued
0.7558	Intermediate Similarity	NPD7286	Phase 2
0.7551	Intermediate Similarity	NPD1610	Phase 2
0.7551	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD4908	Phase 1
0.7542	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD37	Approved
0.75	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD4965	Approved
0.7485	Intermediate Similarity	NPD4966	Approved
0.7485	Intermediate Similarity	NPD4967	Phase 2
0.7484	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD7390	Discontinued
0.7451	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD6190	Approved
0.7427	Intermediate Similarity	NPD5242	Approved
0.7419	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD6844	Discontinued
0.7397	Intermediate Similarity	NPD1548	Phase 1
0.7383	Intermediate Similarity	NPD1608	Approved
0.7383	Intermediate Similarity	NPD9717	Approved
0.7368	Intermediate Similarity	NPD5711	Approved
0.7368	Intermediate Similarity	NPD2861	Phase 2
0.7368	Intermediate Similarity	NPD5710	Approved
0.7338	Intermediate Similarity	NPD3268	Approved
0.7321	Intermediate Similarity	NPD5353	Approved
0.732	Intermediate Similarity	NPD6832	Phase 2
0.7315	Intermediate Similarity	NPD422	Phase 1
0.7303	Intermediate Similarity	NPD2798	Approved
0.7301	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD7228	Approved
0.7283	Intermediate Similarity	NPD2403	Approved
0.7278	Intermediate Similarity	NPD7033	Discontinued
0.7278	Intermediate Similarity	NPD4308	Phase 3
0.7273	Intermediate Similarity	NPD4625	Phase 3
0.7268	Intermediate Similarity	NPD4360	Phase 2
0.7268	Intermediate Similarity	NPD4363	Phase 3
0.7267	Intermediate Similarity	NPD9269	Phase 2
0.7258	Intermediate Similarity	NPD6781	Approved
0.7258	Intermediate Similarity	NPD6780	Approved
0.7258	Intermediate Similarity	NPD6779	Approved
0.7258	Intermediate Similarity	NPD6776	Approved
0.7258	Intermediate Similarity	NPD6777	Approved
0.7258	Intermediate Similarity	NPD6778	Approved
0.7258	Intermediate Similarity	NPD6782	Approved
0.7255	Intermediate Similarity	NPD3018	Phase 2
0.7247	Intermediate Similarity	NPD8312	Approved
0.7247	Intermediate Similarity	NPD8313	Approved
0.7246	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD6386	Approved
0.7246	Intermediate Similarity	NPD6385	Approved
0.7239	Intermediate Similarity	NPD4357	Discontinued
0.7237	Intermediate Similarity	NPD2797	Approved
0.7237	Intermediate Similarity	NPD1470	Approved
0.7232	Intermediate Similarity	NPD7685	Pre-registration
0.723	Intermediate Similarity	NPD9268	Approved
0.7226	Intermediate Similarity	NPD411	Approved
0.7222	Intermediate Similarity	NPD8434	Phase 2
0.7219	Intermediate Similarity	NPD4749	Approved
0.7211	Intermediate Similarity	NPD5536	Phase 2
0.7205	Intermediate Similarity	NPD2654	Approved
0.72	Intermediate Similarity	NPD1201	Approved
0.7191	Intermediate Similarity	NPD7549	Discontinued
0.7181	Intermediate Similarity	NPD17	Approved
0.7179	Intermediate Similarity	NPD6233	Phase 2
0.7171	Intermediate Similarity	NPD3225	Approved
0.7168	Intermediate Similarity	NPD7229	Phase 3
0.7152	Intermediate Similarity	NPD1481	Phase 2
0.7152	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7696	Phase 3
0.7143	Intermediate Similarity	NPD7697	Approved
0.7143	Intermediate Similarity	NPD7435	Discontinued
0.7143	Intermediate Similarity	NPD4287	Approved
0.7143	Intermediate Similarity	NPD7698	Approved
0.7127	Intermediate Similarity	NPD8150	Discontinued
0.7124	Intermediate Similarity	NPD3266	Approved
0.7124	Intermediate Similarity	NPD3267	Approved
0.7118	Intermediate Similarity	NPD4288	Approved
0.7118	Intermediate Similarity	NPD2296	Approved
0.7115	Intermediate Similarity	NPD3764	Approved
0.7115	Intermediate Similarity	NPD6798	Discontinued
0.7105	Intermediate Similarity	NPD7870	Phase 2
0.7105	Intermediate Similarity	NPD2983	Phase 2
0.7105	Intermediate Similarity	NPD2982	Phase 2
0.7105	Intermediate Similarity	NPD7871	Phase 2
0.7097	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD1535	Discovery
0.7081	Intermediate Similarity	NPD1471	Phase 3
0.7076	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD6671	Approved
0.7071	Intermediate Similarity	NPD2899	Discontinued
0.7062	Intermediate Similarity	NPD7782	Clinical (unspecified phase)

Structure

CID117579 OpenBabel06191715472D 22 24 0 0 0 0 0 0 0 0999 V2000 5.1962 -3.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 -0.8660 -0.5000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5378284
ChEMBL	CHEMBL26323
ZINC

Physicochemical Properties

Molecular Weight:	302.08
ALogP:	-1.0336
MLogP:	2.56
XLogP:	1.208
# Rotatable Bonds:	7
Polar Surface Area:	74.22
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

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