NPASS Natural Product

Natural Product: NPC254000

Natural Product ID:	NPC254000
Common Name:	2,4-Bis-(4-Hydroxy-Benzyl)-3-[2-(3-Hydroxy-Phenyl)-Ethyl]-5-Methoxy-Phenol
IUPAC Name:	3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
Synonyms:
Molecular Formula:	C29H28O5
Standard InCHIKey:	DSCBUYFNNVREGM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C29H28O5/c1-34-29-18-28(33)26(16-20-5-10-22(30)11-6-20)25(14-9-19-3-2-4-24(32)15-19)27(29)17-21-7-12-23(31)13-8-21/h2-8,10-13,15,18,30-33H,9,14,16-17H2,1H3
Canonical SMILES:	COc1cc(O)c(c(c1Cc1ccc(cc1)O)CCc1cccc(c1)O)Cc1ccc(cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13086	Streptomyces carzinostaticus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO6224	Grindelia boliviana	Species	Asteraceae	Eukaryota	UNPD*
NPO26125	Pseudomonas corrugata	Species	Pseudomonadaceae	Bacteria	UNPD*
NPO445	Desmarestia aculeata	Species	Desmarestiaceae	Eukaryota	UNPD*
NPO10780	Bletilla striata	Species	Orchidaceae	Eukaryota	PMID[15686910]
NPO8787	Ariocarpus scapharostrus	Species	Cactaceae	Eukaryota	UNPD*
NPO8734	Centaurea pabotii	Species	Asteraceae	Eukaryota	UNPD*
NPO3116	Clathria pyramida	Species	Microcionidae	Eukaryota	UNPD*
NPO2563	Marah oregana	Species	Cucurbitaceae	Eukaryota	UNPD*
NPO13511	Monopteryx inpae	Species	Fabaceae	Eukaryota	UNPD*
NPO13913	Ravensara aromatica	Species	Lauraceae	Eukaryota	UNPD*
NPO24091	Pleione formosana	Species	Orchidaceae	Eukaryota	UNPD*
NPO13319	Isodon lungshengensis	Species	Lamiaceae	Eukaryota	UNPD*
NPO4664	Pteris vittata	Species	Pteridaceae	Eukaryota	UNPD*
NPO15591	Tolpis webbii	Species	Asteraceae	Eukaryota	UNPD*
NPO7186	Hypogymnia enteromorpha	Species	Parmeliaceae	Eukaryota	UNPD*
NPO9690	Sisymbrium austriacum	Species	Brassicaceae	Eukaryota	UNPD*
NPO11893	Telesto riisei	Species	Telestidae	Eukaryota	UNPD*
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	UNPD*
NPO20398	Niphates digitalis	Species	Niphatidae	Eukaryota	UNPD*
NPO12919	Clibadium glabrescens	Species	Asteraceae	Eukaryota	UNPD*
NPO7722	Amsonia tabernaemontana	Species	Apocynaceae	Eukaryota	UNPD*
NPO3644	Climacoptera lanata	Species	Chenopodiaceae	Eukaryota	UNPD*
NPO16226	Prinsepia utilis	Species	Rosaceae	Eukaryota	UNPD*
NPO11479	Sargassum siliquastrum	Species	Sargassaceae	Eukaryota	UNPD*
NPO14620	Sedum alfredi	Species	Crassulaceae	Eukaryota	UNPD*
NPO12597	Eria barbata	Species	Orchidaceae	Eukaryota	UNPD*
NPO14509	Stevia seleriana	Species	Asteraceae	Eukaryota	UNPD*
NPO10780	Bletilla striata	Species	Orchidaceae	Eukaryota	TCMSP*

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 NPC254000 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	279
0.1-0.2	1310
0.2-0.3	2396
0.3-0.4	7375
0.4-0.5	5975
0.5-0.6	2630
0.6-0.7	5326
0.7-0.8	4783
0.8-0.85	535
0.85-0.9	237
0.9-0.95	29
0.95-1	14

Similarity Score	Similarity Level	Natural Product ID
0.976	High Similarity	NPC282508
0.9758	High Similarity	NPC471519
0.9758	High Similarity	NPC471518
0.9609	High Similarity	NPC37410
0.9609	High Similarity	NPC258780
0.9603	High Similarity	NPC473309
0.9593	High Similarity	NPC113495
0.9535	High Similarity	NPC472649
0.9535	High Similarity	NPC170328
0.9535	High Similarity	NPC191462
0.9535	High Similarity	NPC133463
0.9535	High Similarity	NPC472647
0.9535	High Similarity	NPC472648
0.9535	High Similarity	NPC206525
0.9462	High Similarity	NPC472646
0.9462	High Similarity	NPC71465
0.9365	High Similarity	NPC215300
0.936	High Similarity	NPC170485
0.9318	High Similarity	NPC273623
0.9297	High Similarity	NPC471517
0.9286	High Similarity	NPC53781
0.928	High Similarity	NPC105031
0.9268	High Similarity	NPC476633
0.9213	High Similarity	NPC38017
0.92	High Similarity	NPC138248
0.92	High Similarity	NPC228503
0.9187	High Similarity	NPC102639
0.9179	High Similarity	NPC183709
0.916	High Similarity	NPC11727
0.916	High Similarity	NPC125579
0.916	High Similarity	NPC15109
0.9127	High Similarity	NPC105718
0.9127	High Similarity	NPC278955
0.9084	High Similarity	NPC473107
0.903	High Similarity	NPC472090
0.903	High Similarity	NPC472091
0.903	High Similarity	NPC472092
0.9023	High Similarity	NPC266006
0.9008	High Similarity	NPC469610
0.9	High Similarity	NPC238168
0.9	High Similarity	NPC237424
0.9	High Similarity	NPC15543
0.9	High Similarity	NPC8899
0.8984	High Similarity	NPC473221
0.8963	High Similarity	NPC472089
0.8955	High Similarity	NPC243996
0.8955	High Similarity	NPC132804
0.8955	High Similarity	NPC220344
0.8955	High Similarity	NPC275061
0.8947	High Similarity	NPC471522
0.8943	High Similarity	NPC131118
0.8931	High Similarity	NPC469611
0.8931	High Similarity	NPC303144
0.8906	High Similarity	NPC82299
0.8897	High Similarity	NPC472088
0.8897	High Similarity	NPC472087
0.8889	High Similarity	NPC174787
0.8889	High Similarity	NPC213607
0.8889	High Similarity	NPC182509
0.8889	High Similarity	NPC308768
0.8889	High Similarity	NPC12668
0.8881	High Similarity	NPC470308
0.8881	High Similarity	NPC230919
0.8881	High Similarity	NPC266453
0.8881	High Similarity	NPC470307
0.8881	High Similarity	NPC200935
0.8881	High Similarity	NPC56329
0.8881	High Similarity	NPC242715
0.8881	High Similarity	NPC22902
0.8872	High Similarity	NPC294884
0.8872	High Similarity	NPC313081
0.8872	High Similarity	NPC200557
0.8872	High Similarity	NPC69029
0.8872	High Similarity	NPC158142
0.8872	High Similarity	NPC108198
0.8872	High Similarity	NPC241241
0.8872	High Similarity	NPC10314
0.8862	High Similarity	NPC33270
0.8862	High Similarity	NPC474933
0.8862	High Similarity	NPC69261
0.8849	High Similarity	NPC262297
0.8815	High Similarity	NPC105847
0.8815	High Similarity	NPC55947
0.8815	High Similarity	NPC218131
0.8815	High Similarity	NPC243759
0.8806	High Similarity	NPC143139
0.8806	High Similarity	NPC141717
0.8806	High Similarity	NPC30632
0.8806	High Similarity	NPC205442
0.8806	High Similarity	NPC202846
0.8797	High Similarity	NPC476617
0.8797	High Similarity	NPC125649
0.8797	High Similarity	NPC476615
0.8797	High Similarity	NPC476616
0.878	High Similarity	NPC150624
0.878	High Similarity	NPC229147
0.878	High Similarity	NPC141090
0.878	High Similarity	NPC203113
0.878	High Similarity	NPC85292
0.878	High Similarity	NPC54507
0.8779	High Similarity	NPC126836
0.8777	High Similarity	NPC126291
0.8777	High Similarity	NPC274454
0.8777	High Similarity	NPC215678
0.8769	High Similarity	NPC38664
0.8769	High Similarity	NPC53986
0.8759	High Similarity	NPC277784
0.8759	High Similarity	NPC175838
0.875	High Similarity	NPC20520
0.875	High Similarity	NPC61783
0.8741	High Similarity	NPC151656
0.874	High Similarity	NPC57199
0.8731	High Similarity	NPC472370
0.872	High Similarity	NPC184302
0.8714	High Similarity	NPC6702
0.8714	High Similarity	NPC111134
0.8714	High Similarity	NPC153182
0.8714	High Similarity	NPC174251
0.8714	High Similarity	NPC133209
0.8714	High Similarity	NPC112819
0.8712	High Similarity	NPC211413
0.8712	High Similarity	NPC164804
0.8712	High Similarity	NPC293203
0.8712	High Similarity	NPC471983
0.8712	High Similarity	NPC244888
0.8712	High Similarity	NPC118683
0.8712	High Similarity	NPC68205
0.8712	High Similarity	NPC149337
0.8712	High Similarity	NPC160623
0.871	High Similarity	NPC195466
0.871	High Similarity	NPC127894
0.871	High Similarity	NPC470759
0.871	High Similarity	NPC50521
0.871	High Similarity	NPC15860
0.871	High Similarity	NPC219070
0.871	High Similarity	NPC244816
0.871	High Similarity	NPC221549
0.8702	High Similarity	NPC96719
0.8702	High Similarity	NPC222108
0.8702	High Similarity	NPC93962
0.8702	High Similarity	NPC134360
0.8702	High Similarity	NPC16577
0.8699	High Similarity	NPC185541
0.8699	High Similarity	NPC53906
0.8699	High Similarity	NPC464
0.8699	High Similarity	NPC808
0.8696	High Similarity	NPC173203
0.8696	High Similarity	NPC163508
0.8682	High Similarity	NPC103420
0.8682	High Similarity	NPC285040
0.8682	High Similarity	NPC105925
0.8682	High Similarity	NPC17809
0.8682	High Similarity	NPC102540
0.8682	High Similarity	NPC188022
0.8682	High Similarity	NPC293801
0.8676	High Similarity	NPC79622
0.8676	High Similarity	NPC29868
0.8676	High Similarity	NPC184613
0.8676	High Similarity	NPC212942
0.8676	High Similarity	NPC32630
0.8657	High Similarity	NPC66840
0.8657	High Similarity	NPC256307
0.8657	High Similarity	NPC209199
0.8657	High Similarity	NPC160697
0.8651	High Similarity	NPC103916
0.8647	High Similarity	NPC161958
0.8647	High Similarity	NPC14224
0.864	High Similarity	NPC190514
0.8633	High Similarity	NPC304894
0.8633	High Similarity	NPC15659
0.8629	High Similarity	NPC114064
0.8629	High Similarity	NPC261973
0.8626	High Similarity	NPC274717
0.8626	High Similarity	NPC28765
0.8618	High Similarity	NPC22610
0.8618	High Similarity	NPC228287
0.8618	High Similarity	NPC107240
0.8618	High Similarity	NPC276737
0.8618	High Similarity	NPC180508
0.8615	High Similarity	NPC230479
0.8615	High Similarity	NPC283049
0.8615	High Similarity	NPC26879
0.8615	High Similarity	NPC223953
0.8615	High Similarity	NPC50315
0.8615	High Similarity	NPC276212
0.8613	High Similarity	NPC22317
0.8613	High Similarity	NPC34431
0.8613	High Similarity	NPC165026
0.8613	High Similarity	NPC73505
0.8613	High Similarity	NPC295719
0.8605	High Similarity	NPC197351
0.8605	High Similarity	NPC106914
0.8605	High Similarity	NPC134195
0.8605	High Similarity	NPC86502
0.8605	High Similarity	NPC246648
0.8594	High Similarity	NPC120172
0.8594	High Similarity	NPC74137
0.8594	High Similarity	NPC77789
0.8594	High Similarity	NPC18128
0.8593	High Similarity	NPC111655

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC254000 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	277
0.1-0.2	1036
0.2-0.3	1234
0.3-0.4	2681
0.4-0.5	1980
0.5-0.6	1098
0.6-0.7	663
0.7-0.8	181
0.8-0.85	8
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.907	High Similarity	NPD4907	Clinical (unspecified phase)
0.8915	High Similarity	NPD4908	Phase 1
0.8702	High Similarity	NPD4625	Phase 3
0.8385	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.8372	Intermediate Similarity	NPD1610	Phase 2
0.8203	Intermediate Similarity	NPD1548	Phase 1
0.8148	Intermediate Similarity	NPD3027	Phase 3
0.8106	Intermediate Similarity	NPD4749	Approved
0.8074	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.806	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7971	Intermediate Similarity	NPD1613	Approved
0.7971	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7956	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7868	Intermediate Similarity	NPD2861	Phase 2
0.7857	Intermediate Similarity	NPD6959	Discontinued
0.7857	Intermediate Similarity	NPD4097	Suspended
0.7842	Intermediate Similarity	NPD4060	Phase 1
0.7829	Intermediate Similarity	NPD7768	Phase 2
0.7808	Intermediate Similarity	NPD7041	Phase 2
0.7808	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD4626	Approved
0.7778	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD7447	Phase 1
0.7737	Intermediate Similarity	NPD3018	Phase 2
0.7724	Intermediate Similarity	NPD3750	Approved
0.7692	Intermediate Similarity	NPD6232	Discontinued
0.7687	Intermediate Similarity	NPD7213	Phase 3
0.7687	Intermediate Similarity	NPD7212	Phase 2
0.7647	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7642	Intermediate Similarity	NPD940	Approved
0.7642	Intermediate Similarity	NPD846	Approved
0.7638	Intermediate Similarity	NPD4750	Phase 3
0.7635	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD2342	Discontinued
0.7582	Intermediate Similarity	NPD7819	Suspended
0.7574	Intermediate Similarity	NPD2983	Phase 2
0.7574	Intermediate Similarity	NPD2982	Phase 2
0.7571	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD6099	Approved
0.7569	Intermediate Similarity	NPD6100	Approved
0.7568	Intermediate Similarity	NPD7390	Discontinued
0.7561	Intermediate Similarity	NPD1242	Phase 1
0.7556	Intermediate Similarity	NPD422	Phase 1
0.7547	Intermediate Similarity	NPD7473	Discontinued
0.7538	Intermediate Similarity	NPD5283	Phase 1
0.7536	Intermediate Similarity	NPD4624	Approved
0.7536	Intermediate Similarity	NPD6584	Phase 3
0.7535	Intermediate Similarity	NPD5124	Phase 1
0.7535	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD6696	Suspended
0.7516	Intermediate Similarity	NPD37	Approved
0.75	Intermediate Similarity	NPD2981	Phase 2
0.75	Intermediate Similarity	NPD5451	Approved
0.75	Intermediate Similarity	NPD1510	Phase 2
0.7484	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD3892	Phase 2
0.7483	Intermediate Similarity	NPD7003	Approved
0.7468	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD7229	Phase 3
0.7466	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD7037	Approved
0.7465	Intermediate Similarity	NPD1240	Approved
0.7463	Intermediate Similarity	NPD1651	Approved
0.7463	Intermediate Similarity	NPD5691	Approved
0.7453	Intermediate Similarity	NPD5844	Phase 1
0.7451	Intermediate Similarity	NPD7411	Suspended
0.7448	Intermediate Similarity	NPD5404	Approved
0.7448	Intermediate Similarity	NPD2935	Discontinued
0.7448	Intermediate Similarity	NPD5405	Approved
0.7448	Intermediate Similarity	NPD5408	Approved
0.7448	Intermediate Similarity	NPD5406	Approved
0.7445	Intermediate Similarity	NPD1669	Approved
0.7424	Intermediate Similarity	NPD6671	Approved
0.7391	Intermediate Similarity	NPD8651	Approved
0.7391	Intermediate Similarity	NPD1283	Approved
0.7389	Intermediate Similarity	NPD6234	Discontinued
0.7386	Intermediate Similarity	NPD4380	Phase 2
0.7379	Intermediate Similarity	NPD3748	Approved
0.7378	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD4966	Approved
0.7372	Intermediate Similarity	NPD4967	Phase 2
0.7372	Intermediate Similarity	NPD4965	Approved
0.7365	Intermediate Similarity	NPD7466	Approved
0.7365	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD1607	Approved
0.7343	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD3620	Phase 2
0.7343	Intermediate Similarity	NPD2238	Phase 2
0.7339	Intermediate Similarity	NPD3020	Approved
0.7328	Intermediate Similarity	NPD7635	Approved
0.7325	Intermediate Similarity	NPD3749	Approved
0.7324	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD6583	Phase 3
0.7319	Intermediate Similarity	NPD6582	Phase 2
0.7319	Intermediate Similarity	NPD5327	Phase 3
0.7297	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD6674	Discontinued
0.7296	Intermediate Similarity	NPD7199	Phase 2
0.7293	Intermediate Similarity	NPD709	Approved
0.7292	Intermediate Similarity	NPD5735	Approved
0.7289	Intermediate Similarity	NPD8054	Approved
0.7289	Intermediate Similarity	NPD8053	Approved
0.7285	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD2534	Approved
0.7285	Intermediate Similarity	NPD2532	Approved
0.7285	Intermediate Similarity	NPD2533	Approved
0.7279	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD4108	Discontinued
0.726	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD3091	Approved
0.7252	Intermediate Similarity	NPD228	Approved
0.7246	Intermediate Similarity	NPD2232	Approved
0.7246	Intermediate Similarity	NPD2230	Approved
0.7246	Intermediate Similarity	NPD2233	Approved
0.7236	Intermediate Similarity	NPD2859	Approved
0.7236	Intermediate Similarity	NPD2860	Approved
0.7231	Intermediate Similarity	NPD3021	Approved
0.7231	Intermediate Similarity	NPD3022	Approved
0.723	Intermediate Similarity	NPD1549	Phase 2
0.7222	Intermediate Similarity	NPD4140	Approved
0.7214	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD3094	Phase 2
0.7208	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD4005	Discontinued
0.7205	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD5535	Approved
0.7179	Intermediate Similarity	NPD1934	Approved
0.7178	Intermediate Similarity	NPD7228	Approved
0.7174	Intermediate Similarity	NPD3092	Approved
0.7174	Intermediate Similarity	NPD1611	Approved
0.7174	Intermediate Similarity	NPD1281	Approved
0.7162	Intermediate Similarity	NPD3540	Phase 1
0.716	Intermediate Similarity	NPD6166	Phase 2
0.716	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD2933	Approved
0.7154	Intermediate Similarity	NPD2934	Approved
0.7153	Intermediate Similarity	NPD2286	Discontinued
0.7143	Intermediate Similarity	NPD1398	Phase 1
0.7134	Intermediate Similarity	NPD8455	Phase 2
0.7134	Intermediate Similarity	NPD2801	Approved
0.7133	Intermediate Similarity	NPD7095	Approved
0.7123	Intermediate Similarity	NPD6353	Approved
0.7123	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD7340	Approved
0.7107	Intermediate Similarity	NPD7075	Discontinued
0.7105	Intermediate Similarity	NPD1511	Approved
0.7095	Intermediate Similarity	NPD2796	Approved
0.7095	Intermediate Similarity	NPD3539	Phase 1
0.7092	Intermediate Similarity	NPD2797	Approved
0.7083	Intermediate Similarity	NPD6798	Discontinued
0.7083	Intermediate Similarity	NPD3764	Approved
0.708	Intermediate Similarity	NPD4093	Discontinued
0.7075	Intermediate Similarity	NPD4536	Approved
0.7075	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD4538	Approved
0.7073	Intermediate Similarity	NPD8252	Approved
0.7073	Intermediate Similarity	NPD8099	Discontinued
0.7073	Intermediate Similarity	NPD8251	Approved
0.7071	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD3705	Approved
0.7047	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD5762	Approved
0.7047	Intermediate Similarity	NPD5763	Approved
0.7037	Intermediate Similarity	NPD7157	Approved
0.7037	Intermediate Similarity	NPD6387	Discontinued
0.703	Intermediate Similarity	NPD8156	Discontinued
0.7029	Intermediate Similarity	NPD3095	Discontinued
0.7029	Intermediate Similarity	NPD2667	Approved
0.7029	Intermediate Similarity	NPD6516	Phase 2
0.7029	Intermediate Similarity	NPD5846	Approved
0.7029	Intermediate Similarity	NPD3019	Approved
0.7029	Intermediate Similarity	NPD2668	Approved
0.7029	Intermediate Similarity	NPD4059	Approved
0.7025	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD2684	Approved
0.7021	Intermediate Similarity	NPD3225	Approved
0.7019	Intermediate Similarity	NPD6746	Phase 2
0.7015	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD1512	Approved
0.7007	Intermediate Similarity	NPD7741	Discontinued
0.7007	Intermediate Similarity	NPD2157	Approved
0.7	Intermediate Similarity	NPD968	Approved
0.7	Intermediate Similarity	NPD4055	Discovery
0.7	Intermediate Similarity	NPD1608	Approved
0.6993	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD3226	Approved
0.6986	Remote Similarity	NPD2979	Phase 3
0.698	Remote Similarity	NPD4477	Approved
0.698	Remote Similarity	NPD4476	Approved
0.6978	Remote Similarity	NPD3847	Discontinued
0.6974	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.697	Remote Similarity	NPD7177	Discontinued

Structure

CID254000 OpenBabel06191716052D 34 37 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 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 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 -0.8660 -4.5000 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 3.4641 -0.0000 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 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 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 -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 3.4641 -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 -0.0000 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 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 -2.5981 -4.5000 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 4.3301 -3.5000 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 -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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 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 5.1962 -3.0000 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 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 19 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 20 2 0 0 0 0 6 11 2 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 21 2 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11282492
ChEMBL	CHEMBL182868
ZINC

Physicochemical Properties

Molecular Weight:	456.19
ALogP:	-0.8558
MLogP:	4.1
XLogP:	6.879
# Rotatable Bonds:	13
Polar Surface Area:	90.15
# H-Bond Aceptor:	0
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	34

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