NPASS Natural Product

Natural Product: NPC113495

Natural Product ID:	NPC113495
Common Name:	4-(4-Hydroxy-Benzyl)-3-[2-(3-Hydroxy-Phenyl)-Ethyl]-5-Methoxy-Phenol
IUPAC Name:	3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol
Synonyms:
Molecular Formula:	C22H22O4
Standard InCHIKey:	GSRRYHALFWAEMW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3
Canonical SMILES:	COc1cc(O)cc(c1Cc1ccc(cc1)O)CCc1cccc(c1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO2563	Marah oregana	Species	Cucurbitaceae	Eukaryota	UNPD*
NPO3116	Clathria pyramida	Species	Microcionidae	Eukaryota	UNPD*
NPO20398	Niphates digitalis	Species	Niphatidae	Eukaryota	UNPD*
NPO15591	Tolpis webbii	Species	Asteraceae	Eukaryota	UNPD*
NPO10780	Bletilla striata	Species	Orchidaceae	Eukaryota	PMID[15686910]
NPO8787	Ariocarpus scapharostrus	Species	Cactaceae	Eukaryota	UNPD*
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	UNPD*
NPO11479	Sargassum siliquastrum	Species	Sargassaceae	Eukaryota	UNPD*
NPO7722	Amsonia tabernaemontana	Species	Apocynaceae	Eukaryota	UNPD*
NPO24091	Pleione formosana	Species	Orchidaceae	Eukaryota	UNPD*
NPO4664	Pteris vittata	Species	Pteridaceae	Eukaryota	UNPD*
NPO9690	Sisymbrium austriacum	Species	Brassicaceae	Eukaryota	UNPD*

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
NPT2698	Individual Protein	Beta tubulin	Leishmania donovani	IC50	=	10000	nM	15686910

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 NPC113495 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	258
0.1-0.2	1231
0.2-0.3	2243
0.3-0.4	7374
0.4-0.5	6098
0.5-0.6	2563
0.6-0.7	4946
0.7-0.8	5112
0.8-0.85	691
0.85-0.9	296
0.9-0.95	70
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9672	High Similarity	NPC471518
0.9672	High Similarity	NPC471519
0.9593	High Similarity	NPC254000
0.9587	High Similarity	NPC170485
0.9576	High Similarity	NPC102639
0.9516	High Similarity	NPC282508
0.9516	High Similarity	NPC473309
0.9431	High Similarity	NPC215300
0.9421	High Similarity	NPC228503
0.9421	High Similarity	NPC138248
0.9365	High Similarity	NPC469610
0.936	High Similarity	NPC8899
0.935	High Similarity	NPC53781
0.935	High Similarity	NPC473221
0.9344	High Similarity	NPC278955
0.9344	High Similarity	NPC105031
0.9344	High Similarity	NPC105718
0.9333	High Similarity	NPC476633
0.9286	High Similarity	NPC469611
0.9274	High Similarity	NPC38017
0.9268	High Similarity	NPC82299
0.9237	High Similarity	NPC69261
0.9237	High Similarity	NPC474933
0.9237	High Similarity	NPC33270
0.9219	High Similarity	NPC37410
0.9219	High Similarity	NPC258780
0.9206	High Similarity	NPC471517
0.9153	High Similarity	NPC150624
0.9153	High Similarity	NPC203113
0.9153	High Similarity	NPC229147
0.9153	High Similarity	NPC141090
0.9153	High Similarity	NPC54507
0.9153	High Similarity	NPC85292
0.9147	High Similarity	NPC170328
0.9147	High Similarity	NPC472647
0.9147	High Similarity	NPC472649
0.9147	High Similarity	NPC133463
0.9147	High Similarity	NPC206525
0.9147	High Similarity	NPC191462
0.9147	High Similarity	NPC472648
0.9127	High Similarity	NPC126836
0.9083	High Similarity	NPC184302
0.9077	High Similarity	NPC472646
0.9077	High Similarity	NPC71465
0.9077	High Similarity	NPC266006
0.9076	High Similarity	NPC50521
0.9076	High Similarity	NPC470759
0.9076	High Similarity	NPC195466
0.9076	High Similarity	NPC219070
0.9076	High Similarity	NPC15860
0.9076	High Similarity	NPC221549
0.9076	High Similarity	NPC127894
0.9076	High Similarity	NPC244816
0.907	High Similarity	NPC108198
0.907	High Similarity	NPC294884
0.907	High Similarity	NPC200557
0.907	High Similarity	NPC10314
0.907	High Similarity	NPC313081
0.907	High Similarity	NPC15109
0.907	High Similarity	NPC69029
0.907	High Similarity	NPC158142
0.907	High Similarity	NPC11727
0.9068	High Similarity	NPC808
0.9068	High Similarity	NPC53906
0.9068	High Similarity	NPC464
0.9068	High Similarity	NPC185541
0.9055	High Similarity	NPC15543
0.9032	High Similarity	NPC105925
0.9008	High Similarity	NPC220344
0.9008	High Similarity	NPC243996
0.9008	High Similarity	NPC275061
0.9008	High Similarity	NPC132804
0.9	High Similarity	NPC202846
0.9	High Similarity	NPC205442
0.9	High Similarity	NPC131118
0.9	High Similarity	NPC190514
0.9	High Similarity	NPC143139
0.8992	High Similarity	NPC473107
0.8992	High Similarity	NPC125649
0.8992	High Similarity	NPC114064
0.8983	High Similarity	NPC180508
0.8983	High Similarity	NPC276737
0.8983	High Similarity	NPC22610
0.8983	High Similarity	NPC228287
0.896	High Similarity	NPC26879
0.896	High Similarity	NPC283049
0.896	High Similarity	NPC223953
0.896	High Similarity	NPC230479
0.896	High Similarity	NPC50315
0.8943	High Similarity	NPC18128
0.8943	High Similarity	NPC74137
0.8943	High Similarity	NPC77789
0.8939	High Similarity	NPC308768
0.8939	High Similarity	NPC472090
0.8939	High Similarity	NPC472091
0.8939	High Similarity	NPC472092
0.8939	High Similarity	NPC273623
0.8939	High Similarity	NPC12668
0.8931	High Similarity	NPC22902
0.8931	High Similarity	NPC56329
0.8931	High Similarity	NPC230919
0.8931	High Similarity	NPC242715
0.8931	High Similarity	NPC266453
0.8931	High Similarity	NPC200935
0.8923	High Similarity	NPC241241
0.8923	High Similarity	NPC111655
0.8915	High Similarity	NPC32778
0.8908	High Similarity	NPC167934
0.8906	High Similarity	NPC238168
0.8906	High Similarity	NPC472590
0.8906	High Similarity	NPC237424
0.8889	High Similarity	NPC46978
0.8889	High Similarity	NPC159968
0.8889	High Similarity	NPC82679
0.8889	High Similarity	NPC74817
0.8889	High Similarity	NPC246620
0.8889	High Similarity	NPC282000
0.8889	High Similarity	NPC293054
0.8889	High Similarity	NPC236791
0.8889	High Similarity	NPC124452
0.8889	High Similarity	NPC169474
0.8889	High Similarity	NPC324112
0.8872	High Similarity	NPC472089
0.8871	High Similarity	NPC282496
0.8871	High Similarity	NPC38761
0.8871	High Similarity	NPC233526
0.8871	High Similarity	NPC76465
0.8871	High Similarity	NPC474160
0.8871	High Similarity	NPC136319
0.8864	High Similarity	NPC184613
0.8864	High Similarity	NPC29868
0.8864	High Similarity	NPC79622
0.8864	High Similarity	NPC218131
0.8864	High Similarity	NPC105847
0.8864	High Similarity	NPC243759
0.8864	High Similarity	NPC212942
0.8855	High Similarity	NPC30632
0.8855	High Similarity	NPC234952
0.8846	High Similarity	NPC209199
0.8846	High Similarity	NPC160697
0.8837	High Similarity	NPC161958
0.8837	High Similarity	NPC14224
0.8828	High Similarity	NPC224157
0.8828	High Similarity	NPC192687
0.8819	High Similarity	NPC53986
0.8819	High Similarity	NPC38664
0.8819	High Similarity	NPC154866
0.8814	High Similarity	NPC280606
0.881	High Similarity	NPC223136
0.881	High Similarity	NPC103823
0.881	High Similarity	NPC78974
0.881	High Similarity	NPC28730
0.881	High Similarity	NPC214406
0.881	High Similarity	NPC44748
0.881	High Similarity	NPC18924
0.8806	High Similarity	NPC472088
0.8806	High Similarity	NPC175838
0.8806	High Similarity	NPC472087
0.8806	High Similarity	NPC183709
0.88	High Similarity	NPC270030
0.8797	High Similarity	NPC182509
0.8797	High Similarity	NPC174787
0.8797	High Similarity	NPC213607
0.879	High Similarity	NPC36016
0.879	High Similarity	NPC100099
0.879	High Similarity	NPC57199
0.8788	High Similarity	NPC6262
0.8788	High Similarity	NPC73535
0.8788	High Similarity	NPC25111
0.8788	High Similarity	NPC90615
0.8788	High Similarity	NPC201145
0.8788	High Similarity	NPC272157
0.8788	High Similarity	NPC151656
0.8779	High Similarity	NPC125579
0.876	High Similarity	NPC160623
0.876	High Similarity	NPC471983
0.876	High Similarity	NPC149337
0.875	High Similarity	NPC93962
0.875	High Similarity	NPC222108
0.875	High Similarity	NPC190144
0.875	High Similarity	NPC16577
0.875	High Similarity	NPC469963
0.875	High Similarity	NPC469951
0.875	High Similarity	NPC96719
0.8741	High Similarity	NPC469630
0.874	High Similarity	NPC471986
0.874	High Similarity	NPC266555
0.874	High Similarity	NPC127587
0.873	High Similarity	NPC299584
0.873	High Similarity	NPC233410
0.873	High Similarity	NPC82483
0.873	High Similarity	NPC203133
0.873	High Similarity	NPC472093
0.873	High Similarity	NPC285040
0.873	High Similarity	NPC188022
0.873	High Similarity	NPC234400
0.873	High Similarity	NPC193544
0.873	High Similarity	NPC57490
0.873	High Similarity	NPC293801
0.873	High Similarity	NPC117214

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC113495 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	257
0.1-0.2	985
0.2-0.3	1209
0.3-0.4	2645
0.4-0.5	2013
0.5-0.6	1072
0.6-0.7	741
0.7-0.8	223
0.8-0.85	11
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.912	High Similarity	NPD4908	Phase 1
0.8976	High Similarity	NPD4907	Clinical (unspecified phase)
0.875	High Similarity	NPD4625	Phase 3
0.871	High Similarity	NPD1610	Phase 2
0.8537	High Similarity	NPD1548	Phase 1
0.8462	Intermediate Similarity	NPD3027	Phase 3
0.8425	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.8425	Intermediate Similarity	NPD4749	Approved
0.8385	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8308	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8271	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8271	Intermediate Similarity	NPD1613	Approved
0.8231	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.8168	Intermediate Similarity	NPD2861	Phase 2
0.812	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.803	Intermediate Similarity	NPD3018	Phase 2
0.7966	Intermediate Similarity	NPD846	Approved
0.7966	Intermediate Similarity	NPD940	Approved
0.7951	Intermediate Similarity	NPD4750	Phase 3
0.7902	Intermediate Similarity	NPD7447	Phase 1
0.7883	Intermediate Similarity	NPD4097	Suspended
0.7881	Intermediate Similarity	NPD1242	Phase 1
0.7872	Intermediate Similarity	NPD3750	Approved
0.7868	Intermediate Similarity	NPD4060	Phase 1
0.7863	Intermediate Similarity	NPD2982	Phase 2
0.7863	Intermediate Similarity	NPD2983	Phase 2
0.7852	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7846	Intermediate Similarity	NPD422	Phase 1
0.7842	Intermediate Similarity	NPD6100	Approved
0.7842	Intermediate Similarity	NPD6099	Approved
0.784	Intermediate Similarity	NPD5283	Phase 1
0.7832	Intermediate Similarity	NPD7212	Phase 2
0.7832	Intermediate Similarity	NPD7213	Phase 3
0.7829	Intermediate Similarity	NPD4626	Approved
0.782	Intermediate Similarity	NPD6584	Phase 3
0.7805	Intermediate Similarity	NPD5451	Approved
0.7801	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD2981	Phase 2
0.777	Intermediate Similarity	NPD1510	Phase 2
0.7746	Intermediate Similarity	NPD3892	Phase 2
0.7737	Intermediate Similarity	NPD1240	Approved
0.773	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7717	Intermediate Similarity	NPD6671	Approved
0.7712	Intermediate Similarity	NPD6232	Discontinued
0.7708	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD7041	Phase 2
0.7687	Intermediate Similarity	NPD4624	Approved
0.7655	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD37	Approved
0.7647	Intermediate Similarity	NPD3020	Approved
0.7642	Intermediate Similarity	NPD2342	Discontinued
0.7626	Intermediate Similarity	NPD1607	Approved
0.7609	Intermediate Similarity	NPD2238	Phase 2
0.76	Intermediate Similarity	NPD7819	Suspended
0.7594	Intermediate Similarity	NPD6583	Phase 3
0.7594	Intermediate Similarity	NPD6582	Phase 2
0.7578	Intermediate Similarity	NPD709	Approved
0.7564	Intermediate Similarity	NPD7473	Discontinued
0.755	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7542	Intermediate Similarity	NPD2859	Approved
0.7542	Intermediate Similarity	NPD2860	Approved
0.754	Intermediate Similarity	NPD228	Approved
0.7537	Intermediate Similarity	NPD6696	Suspended
0.7535	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD7199	Phase 2
0.7532	Intermediate Similarity	NPD6959	Discontinued
0.752	Intermediate Similarity	NPD3022	Approved
0.752	Intermediate Similarity	NPD3021	Approved
0.7519	Intermediate Similarity	NPD2233	Approved
0.7519	Intermediate Similarity	NPD2230	Approved
0.7519	Intermediate Similarity	NPD2232	Approved
0.7518	Intermediate Similarity	NPD3748	Approved
0.7516	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD7466	Approved
0.75	Intermediate Similarity	NPD4965	Approved
0.75	Intermediate Similarity	NPD4966	Approved
0.75	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7768	Phase 2
0.75	Intermediate Similarity	NPD4967	Phase 2
0.7484	Intermediate Similarity	NPD7229	Phase 3
0.7483	Intermediate Similarity	NPD1549	Phase 2
0.7483	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD3620	Phase 2
0.7482	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD5691	Approved
0.7481	Intermediate Similarity	NPD1651	Approved
0.748	Intermediate Similarity	NPD5535	Approved
0.7465	Intermediate Similarity	NPD2935	Discontinued
0.7463	Intermediate Similarity	NPD1669	Approved
0.7463	Intermediate Similarity	NPD5327	Phase 3
0.7458	Intermediate Similarity	NPD2934	Approved
0.7458	Intermediate Similarity	NPD2933	Approved
0.745	Intermediate Similarity	NPD4005	Discontinued
0.7436	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD5735	Approved
0.7429	Intermediate Similarity	NPD5124	Phase 1
0.7429	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1934	Approved
0.7415	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD3540	Phase 1
0.7407	Intermediate Similarity	NPD8651	Approved
0.7407	Intermediate Similarity	NPD1283	Approved
0.7405	Intermediate Similarity	NPD3091	Approved
0.7391	Intermediate Similarity	NPD7095	Approved
0.7386	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2801	Approved
0.7361	Intermediate Similarity	NPD7037	Approved
0.7358	Intermediate Similarity	NPD5844	Phase 1
0.7357	Intermediate Similarity	NPD4140	Approved
0.7353	Intermediate Similarity	NPD3094	Phase 2
0.7353	Intermediate Similarity	NPD2797	Approved
0.7351	Intermediate Similarity	NPD7411	Suspended
0.7347	Intermediate Similarity	NPD1511	Approved
0.7344	Intermediate Similarity	NPD7635	Approved
0.7343	Intermediate Similarity	NPD3539	Phase 1
0.7343	Intermediate Similarity	NPD2796	Approved
0.7338	Intermediate Similarity	NPD3749	Approved
0.7338	Intermediate Similarity	NPD3764	Approved
0.7338	Intermediate Similarity	NPD6798	Discontinued
0.7333	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD3092	Approved
0.7313	Intermediate Similarity	NPD3705	Approved
0.731	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7157	Approved
0.7302	Intermediate Similarity	NPD2684	Approved
0.7297	Intermediate Similarity	NPD2533	Approved
0.7297	Intermediate Similarity	NPD2534	Approved
0.7297	Intermediate Similarity	NPD2532	Approved
0.7293	Intermediate Similarity	NPD2667	Approved
0.7293	Intermediate Similarity	NPD6516	Phase 2
0.7293	Intermediate Similarity	NPD5846	Approved
0.7293	Intermediate Similarity	NPD2668	Approved
0.7292	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD4380	Phase 2
0.728	Intermediate Similarity	NPD968	Approved
0.7278	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD6166	Phase 2
0.7278	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4108	Discontinued
0.726	Intermediate Similarity	NPD7003	Approved
0.7259	Intermediate Similarity	NPD1608	Approved
0.7254	Intermediate Similarity	NPD6353	Approved
0.7254	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD844	Approved
0.7248	Intermediate Similarity	NPD1512	Approved
0.7244	Intermediate Similarity	NPD6746	Phase 2
0.7239	Intermediate Similarity	NPD3847	Discontinued
0.723	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD7390	Discontinued
0.7226	Intermediate Similarity	NPD4055	Discovery
0.7218	Intermediate Similarity	NPD3443	Approved
0.7218	Intermediate Similarity	NPD3445	Approved
0.7218	Intermediate Similarity	NPD3444	Approved
0.7218	Intermediate Similarity	NPD4093	Discontinued
0.7214	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD3268	Approved
0.7211	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD7843	Approved
0.72	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD8053	Approved
0.7195	Intermediate Similarity	NPD8054	Approved
0.7192	Intermediate Similarity	NPD6674	Discontinued
0.719	Intermediate Similarity	NPD288	Approved
0.7188	Intermediate Similarity	NPD7228	Approved
0.7185	Intermediate Similarity	NPD1611	Approved
0.7185	Intermediate Similarity	NPD1091	Approved
0.7185	Intermediate Similarity	NPD1281	Approved
0.7172	Intermediate Similarity	NPD5763	Approved
0.7172	Intermediate Similarity	NPD5762	Approved
0.717	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD4059	Approved
0.7164	Intermediate Similarity	NPD2286	Discontinued
0.7164	Intermediate Similarity	NPD3019	Approved
0.7164	Intermediate Similarity	NPD3095	Discontinued
0.7162	Intermediate Similarity	NPD7124	Phase 2
0.7161	Intermediate Similarity	NPD3882	Suspended
0.7154	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD1398	Phase 1
0.7153	Intermediate Similarity	NPD7033	Discontinued
0.7153	Intermediate Similarity	NPD3225	Approved
0.7143	Intermediate Similarity	NPD6581	Approved
0.7143	Intermediate Similarity	NPD6580	Approved
0.7133	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD7340	Approved
0.7115	Intermediate Similarity	NPD7075	Discontinued
0.7114	Intermediate Similarity	NPD4357	Discontinued
0.7113	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD3496	Discontinued
0.7105	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD5408	Approved
0.7103	Intermediate Similarity	NPD1551	Phase 2
0.7103	Intermediate Similarity	NPD5405	Approved
0.7103	Intermediate Similarity	NPD5404	Approved
0.7103	Intermediate Similarity	NPD5406	Approved

Structure

CID113495 OpenBabel06191715462D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 1.7321 -3.0000 0.0000 C 0 0 0 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 -1.7321 -3.0000 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 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -1.5000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 -1.0000 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 -0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11187204
ChEMBL	CHEMBL182906
ZINC

Physicochemical Properties

Molecular Weight:	350.15
ALogP:	-0.8517
MLogP:	3.44
XLogP:	5.309
# Rotatable Bonds:	10
Polar Surface Area:	69.92
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	26

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