NPASS Natural Product

Natural Product: NPC97119

Natural Product ID:	NPC97119
Common Name:	Quercetin -3-O-(2'',6''-O-Digalloyl)-Beta-D-Galactopyranoside
IUPAC Name:	[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Synonyms:
Molecular Formula:	C35H28O20
Standard InCHIKey:	YMGFSEXNBFRWPP-LMTGLJIISA-N
Standard InCHI:	InChI=1S/C35H28O20/c36-14-8-17(39)24-22(9-14)52-30(11-1-2-15(37)16(38)3-11)31(28(24)47)55-35-32(54-34(50)13-6-20(42)26(45)21(43)7-13)29(48)27(46)23(53-35)10-51-33(49)12-4-18(40)25(44)19(41)5-12/h1-9,23,27,29,32,35-46,48H,10H2/t23-,27+,29+,32-,35+/m1/s1
Canonical SMILES:	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO17247	Actinoplanes friuliensis	Species	Micromonosporaceae	Bacteria	UNPD*
NPO18537	Leontopodium nanum	Species	Asteraceae	Eukaryota	UNPD*
NPO19095	Strophanthus preussii	Species	Apocynaceae	Eukaryota	UNPD*
NPO2359	Cynoglossum germanicum	Species	Boraginaceae	Eukaryota	UNPD*
NPO18775	Cratena peregrina	Species	Facelinidae	Eukaryota	UNPD*
NPO19521	Inella verrucosa	NA	NA	NA	UNPD*
NPO18680	Larix decidua	Species	Pinaceae	Eukaryota	UNPD*
NPO13823	Hypericum mysorense	Species	Hypericaceae	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
NPT23	Individual Protein	Integrase	Human immunodeficiency virus 1	IC50	=	24.2	ug/ml	9461665

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 NPC97119 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	350
0.1-0.2	1371
0.2-0.3	3043
0.3-0.4	6073
0.4-0.5	6178
0.5-0.6	3506
0.6-0.7	3911
0.7-0.8	4211
0.8-0.85	1325
0.85-0.9	576
0.9-0.95	293
0.95-1	52

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC135831
1.0	High Similarity	NPC297503
0.982	High Similarity	NPC253521
0.982	High Similarity	NPC113836
0.982	High Similarity	NPC37668
0.9765	High Similarity	NPC474093
0.9765	High Similarity	NPC104910
0.976	High Similarity	NPC61904
0.976	High Similarity	NPC144097
0.9708	High Similarity	NPC475179
0.9708	High Similarity	NPC72554
0.9708	High Similarity	NPC97817
0.9708	High Similarity	NPC30011
0.9702	High Similarity	NPC293626
0.9702	High Similarity	NPC196127
0.9702	High Similarity	NPC35167
0.9702	High Similarity	NPC217387
0.9702	High Similarity	NPC258044
0.9702	High Similarity	NPC267680
0.9701	High Similarity	NPC223426
0.9701	High Similarity	NPC81042
0.9701	High Similarity	NPC214621
0.9701	High Similarity	NPC34267
0.9647	High Similarity	NPC156785
0.9647	High Similarity	NPC162394
0.9647	High Similarity	NPC241781
0.9647	High Similarity	NPC470718
0.9591	High Similarity	NPC275977
0.9591	High Similarity	NPC21359
0.9591	High Similarity	NPC223860
0.9591	High Similarity	NPC470416
0.9591	High Similarity	NPC470713
0.9591	High Similarity	NPC470717
0.9591	High Similarity	NPC460984
0.9591	High Similarity	NPC249560
0.9591	High Similarity	NPC25946
0.9591	High Similarity	NPC470720
0.9586	High Similarity	NPC477895
0.9586	High Similarity	NPC139571
0.9586	High Similarity	NPC217520
0.9583	High Similarity	NPC253685
0.9535	High Similarity	NPC295625
0.9535	High Similarity	NPC33083
0.9535	High Similarity	NPC473554
0.9535	High Similarity	NPC470719
0.9532	High Similarity	NPC36138
0.9529	High Similarity	NPC471030
0.9527	High Similarity	NPC296018
0.9527	High Similarity	NPC154741
0.9521	High Similarity	NPC235260
0.9521	High Similarity	NPC155763
0.9521	High Similarity	NPC20505
0.9477	High Similarity	NPC231254
0.9471	High Similarity	NPC476773
0.9464	High Similarity	NPC190003
0.9464	High Similarity	NPC175107
0.9461	High Similarity	NPC138927
0.9412	High Similarity	NPC472991
0.9412	High Similarity	NPC473862
0.9412	High Similarity	NPC471669
0.9412	High Similarity	NPC472992
0.9412	High Similarity	NPC89127
0.9408	High Similarity	NPC175230
0.9408	High Similarity	NPC88560
0.9408	High Similarity	NPC172033
0.9408	High Similarity	NPC4390
0.9408	High Similarity	NPC472993
0.9405	High Similarity	NPC67326
0.9405	High Similarity	NPC255157
0.9405	High Similarity	NPC280642
0.9405	High Similarity	NPC96605
0.9405	High Similarity	NPC156869
0.9405	High Similarity	NPC244776
0.9405	High Similarity	NPC204937
0.9405	High Similarity	NPC116864
0.9405	High Similarity	NPC254855
0.9405	High Similarity	NPC136042
0.9405	High Similarity	NPC29958
0.9405	High Similarity	NPC218161
0.9405	High Similarity	NPC149011
0.9405	High Similarity	NPC259896
0.9368	High Similarity	NPC65489
0.9368	High Similarity	NPC64755
0.9364	High Similarity	NPC470451
0.9364	High Similarity	NPC470455
0.9357	High Similarity	NPC173837
0.9353	High Similarity	NPC115760
0.9353	High Similarity	NPC43211
0.9353	High Similarity	NPC101191
0.9353	High Similarity	NPC135277
0.9353	High Similarity	NPC49344
0.9353	High Similarity	NPC237435
0.9353	High Similarity	NPC210094
0.9349	High Similarity	NPC471725
0.9349	High Similarity	NPC203259
0.9349	High Similarity	NPC26230
0.9349	High Similarity	NPC471748
0.9349	High Similarity	NPC11847
0.9349	High Similarity	NPC47140
0.9349	High Similarity	NPC67134
0.9349	High Similarity	NPC221288
0.9349	High Similarity	NPC176740
0.9349	High Similarity	NPC134532
0.9349	High Similarity	NPC101399
0.9349	High Similarity	NPC217822
0.9349	High Similarity	NPC155877
0.9349	High Similarity	NPC33054
0.9349	High Similarity	NPC60735
0.9349	High Similarity	NPC153755
0.9341	High Similarity	NPC281131
0.9341	High Similarity	NPC118284
0.9341	High Similarity	NPC274618
0.9341	High Similarity	NPC56077
0.9341	High Similarity	NPC253662
0.9341	High Similarity	NPC276222
0.9341	High Similarity	NPC308404
0.9341	High Similarity	NPC88789
0.9341	High Similarity	NPC145038
0.9341	High Similarity	NPC179950
0.9306	High Similarity	NPC35924
0.9306	High Similarity	NPC132111
0.9306	High Similarity	NPC470449
0.9306	High Similarity	NPC470447
0.9306	High Similarity	NPC199172
0.9306	High Similarity	NPC470446
0.9306	High Similarity	NPC470445
0.9298	High Similarity	NPC202908
0.9298	High Similarity	NPC8573
0.9298	High Similarity	NPC65563
0.9298	High Similarity	NPC292019
0.9298	High Similarity	NPC231787
0.9298	High Similarity	NPC472385
0.9298	High Similarity	NPC198324
0.9298	High Similarity	NPC470949
0.9298	High Similarity	NPC219043
0.9298	High Similarity	NPC122467
0.9298	High Similarity	NPC14187
0.9294	High Similarity	NPC476374
0.929	High Similarity	NPC469344
0.929	High Similarity	NPC285197
0.929	High Similarity	NPC188815
0.929	High Similarity	NPC92815
0.929	High Similarity	NPC67105
0.929	High Similarity	NPC206123
0.929	High Similarity	NPC470712
0.929	High Similarity	NPC95866
0.929	High Similarity	NPC164704
0.9286	High Similarity	NPC52550
0.9286	High Similarity	NPC84362
0.9286	High Similarity	NPC275454
0.9286	High Similarity	NPC173637
0.9286	High Similarity	NPC223424
0.9286	High Similarity	NPC317489
0.9286	High Similarity	NPC127546
0.9281	High Similarity	NPC19388
0.9281	High Similarity	NPC205824
0.9281	High Similarity	NPC240431
0.9281	High Similarity	NPC277205
0.9281	High Similarity	NPC129264
0.9281	High Similarity	NPC19240
0.9281	High Similarity	NPC55786
0.9281	High Similarity	NPC85751
0.9261	High Similarity	NPC201814
0.9249	High Similarity	NPC469371
0.9244	High Similarity	NPC476618
0.9244	High Similarity	NPC476619
0.9244	High Similarity	NPC476623
0.9244	High Similarity	NPC89052
0.9244	High Similarity	NPC476622
0.9244	High Similarity	NPC476620
0.9244	High Similarity	NPC476621
0.9244	High Similarity	NPC251417
0.924	High Similarity	NPC477848
0.924	High Similarity	NPC264735
0.924	High Similarity	NPC220173
0.924	High Similarity	NPC473327
0.924	High Similarity	NPC19108
0.924	High Similarity	NPC476472
0.924	High Similarity	NPC16194
0.924	High Similarity	NPC294815
0.9235	High Similarity	NPC470716
0.9235	High Similarity	NPC470714
0.9235	High Similarity	NPC476370
0.9235	High Similarity	NPC470715
0.9235	High Similarity	NPC474522
0.9231	High Similarity	NPC227508
0.9231	High Similarity	NPC203050
0.9231	High Similarity	NPC95421
0.9231	High Similarity	NPC219904
0.9231	High Similarity	NPC225434
0.9231	High Similarity	NPC120099
0.9231	High Similarity	NPC223747
0.9231	High Similarity	NPC198125
0.9226	High Similarity	NPC135599
0.9226	High Similarity	NPC473278
0.9226	High Similarity	NPC328940
0.9226	High Similarity	NPC89809
0.9226	High Similarity	NPC21100
0.9226	High Similarity	NPC8856
0.9226	High Similarity	NPC260504

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97119 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	358
0.1-0.2	916
0.2-0.3	2008
0.3-0.4	2593
0.4-0.5	1871
0.5-0.6	941
0.6-0.7	319
0.7-0.8	116
0.8-0.85	23
0.85-0.9	9
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9353	High Similarity	NPD4338	Clinical (unspecified phase)
0.9349	High Similarity	NPD6797	Phase 2
0.9294	High Similarity	NPD7251	Discontinued
0.924	High Similarity	NPD7808	Phase 3
0.9123	High Similarity	NPD7993	Clinical (unspecified phase)
0.9064	High Similarity	NPD7472	Approved
0.9006	High Similarity	NPD7054	Approved
0.8947	High Similarity	NPD3818	Discontinued
0.8844	High Similarity	NPD7074	Phase 3
0.883	High Similarity	NPD6168	Clinical (unspecified phase)
0.883	High Similarity	NPD6167	Clinical (unspecified phase)
0.883	High Similarity	NPD6166	Phase 2
0.881	High Similarity	NPD4381	Clinical (unspecified phase)
0.8786	High Similarity	NPD7804	Clinical (unspecified phase)
0.875	High Similarity	NPD4868	Clinical (unspecified phase)
0.858	High Similarity	NPD3817	Phase 2
0.8471	Intermediate Similarity	NPD5402	Approved
0.8436	Intermediate Similarity	NPD8312	Approved
0.8436	Intermediate Similarity	NPD8313	Approved
0.8421	Intermediate Similarity	NPD3882	Suspended
0.8415	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8372	Intermediate Similarity	NPD7075	Discontinued
0.8353	Intermediate Similarity	NPD1934	Approved
0.8323	Intermediate Similarity	NPD1512	Approved
0.8304	Intermediate Similarity	NPD2801	Approved
0.8304	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8274	Intermediate Similarity	NPD5403	Approved
0.8246	Intermediate Similarity	NPD6801	Discontinued
0.8235	Intermediate Similarity	NPD4380	Phase 2
0.8222	Intermediate Similarity	NPD6559	Discontinued
0.8204	Intermediate Similarity	NPD1511	Approved
0.8198	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8155	Intermediate Similarity	NPD5401	Approved
0.8108	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD3751	Discontinued
0.8095	Intermediate Similarity	NPD6799	Approved
0.809	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD3787	Discontinued
0.8012	Intermediate Similarity	NPD1653	Approved
0.7989	Intermediate Similarity	NPD8455	Phase 2
0.7977	Intermediate Similarity	NPD7411	Suspended
0.7959	Intermediate Similarity	NPD8151	Discontinued
0.7956	Intermediate Similarity	NPD5844	Phase 1
0.7923	Intermediate Similarity	NPD7685	Pre-registration
0.7921	Intermediate Similarity	NPD6959	Discontinued
0.7887	Intermediate Similarity	NPD7435	Discontinued
0.7886	Intermediate Similarity	NPD7819	Suspended
0.7886	Intermediate Similarity	NPD1465	Phase 2
0.7877	Intermediate Similarity	NPD6232	Discontinued
0.787	Intermediate Similarity	NPD6190	Approved
0.7849	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7845	Intermediate Similarity	NPD7473	Discontinued
0.7841	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7833	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD6599	Discontinued
0.7802	Intermediate Similarity	NPD7228	Approved
0.7798	Intermediate Similarity	NPD1549	Phase 2
0.7797	Intermediate Similarity	NPD7768	Phase 2
0.7765	Intermediate Similarity	NPD5494	Approved
0.7753	Intermediate Similarity	NPD3749	Approved
0.7739	Intermediate Similarity	NPD7874	Approved
0.7739	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7732	Intermediate Similarity	NPD6777	Approved
0.7732	Intermediate Similarity	NPD6776	Approved
0.7732	Intermediate Similarity	NPD6778	Approved
0.7732	Intermediate Similarity	NPD6779	Approved
0.7732	Intermediate Similarity	NPD6780	Approved
0.7732	Intermediate Similarity	NPD6782	Approved
0.7732	Intermediate Similarity	NPD6781	Approved
0.7722	Intermediate Similarity	NPD7199	Phase 2
0.7668	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD7871	Phase 2
0.7665	Intermediate Similarity	NPD7870	Phase 2
0.7619	Intermediate Similarity	NPD1510	Phase 2
0.7614	Intermediate Similarity	NPD7698	Approved
0.7614	Intermediate Similarity	NPD7697	Approved
0.7614	Intermediate Similarity	NPD7696	Phase 3
0.7611	Intermediate Similarity	NPD919	Approved
0.7611	Intermediate Similarity	NPD6234	Discontinued
0.7602	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD8319	Approved
0.7576	Intermediate Similarity	NPD8320	Phase 1
0.7574	Intermediate Similarity	NPD2796	Approved
0.755	Intermediate Similarity	NPD7701	Phase 2
0.7529	Intermediate Similarity	NPD7266	Discontinued
0.7528	Intermediate Similarity	NPD37	Approved
0.7525	Intermediate Similarity	NPD7783	Phase 2
0.7525	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3750	Approved
0.75	Intermediate Similarity	NPD4965	Approved
0.75	Intermediate Similarity	NPD4967	Phase 2
0.75	Intermediate Similarity	NPD4966	Approved
0.7474	Intermediate Similarity	NPD6535	Approved
0.7474	Intermediate Similarity	NPD6534	Approved
0.7471	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7449	Intermediate Similarity	NPD7699	Phase 2
0.7449	Intermediate Similarity	NPD7700	Phase 2
0.7447	Intermediate Similarity	NPD7240	Approved
0.7446	Intermediate Similarity	NPD3926	Phase 2
0.744	Intermediate Similarity	NPD230	Phase 1
0.7438	Intermediate Similarity	NPD7801	Approved
0.7435	Intermediate Similarity	NPD8150	Discontinued
0.7432	Intermediate Similarity	NPD1247	Approved
0.7384	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD943	Approved
0.7381	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD1613	Approved
0.7368	Intermediate Similarity	NPD1551	Phase 2
0.7344	Intermediate Similarity	NPD8434	Phase 2
0.7341	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD1933	Approved
0.7327	Intermediate Similarity	NPD7584	Approved
0.73	Intermediate Similarity	NPD6823	Phase 2
0.7299	Intermediate Similarity	NPD4628	Phase 3
0.7278	Intermediate Similarity	NPD1240	Approved
0.7263	Intermediate Similarity	NPD7458	Discontinued
0.7235	Intermediate Similarity	NPD447	Suspended
0.7232	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD3748	Approved
0.7209	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD1607	Approved
0.7178	Intermediate Similarity	NPD7680	Approved
0.7168	Intermediate Similarity	NPD2935	Discontinued
0.7167	Intermediate Similarity	NPD3226	Approved
0.716	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6798	Discontinued
0.7151	Intermediate Similarity	NPD920	Approved
0.7143	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD2533	Approved
0.7135	Intermediate Similarity	NPD2534	Approved
0.7135	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD2532	Approved
0.7122	Intermediate Similarity	NPD7585	Approved
0.712	Intermediate Similarity	NPD5953	Discontinued
0.7118	Intermediate Similarity	NPD6233	Phase 2
0.7083	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD7390	Discontinued
0.7073	Intermediate Similarity	NPD7583	Approved
0.7072	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD6212	Phase 3
0.7071	Intermediate Similarity	NPD6213	Phase 3
0.7065	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD2313	Discontinued
0.7056	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD7286	Phase 2
0.7	Intermediate Similarity	NPD3027	Phase 3
0.6968	Remote Similarity	NPD8127	Discontinued
0.6964	Remote Similarity	NPD1203	Approved
0.6949	Remote Similarity	NPD1243	Approved
0.6946	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6942	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6832	Phase 2
0.6932	Remote Similarity	NPD2346	Discontinued
0.6919	Remote Similarity	NPD4287	Approved
0.6914	Remote Similarity	NPD7033	Discontinued
0.6914	Remote Similarity	NPD2799	Discontinued
0.6886	Remote Similarity	NPD9269	Phase 2
0.6882	Remote Similarity	NPD5353	Approved
0.6875	Remote Similarity	NPD5404	Approved
0.6875	Remote Similarity	NPD5406	Approved
0.6875	Remote Similarity	NPD5408	Approved
0.6875	Remote Similarity	NPD5405	Approved
0.6872	Remote Similarity	NPD7549	Discontinued
0.6865	Remote Similarity	NPD6844	Discontinued
0.6857	Remote Similarity	NPD7097	Phase 1
0.6854	Remote Similarity	NPD1652	Phase 2
0.6854	Remote Similarity	NPD2800	Approved
0.6842	Remote Similarity	NPD4908	Phase 1
0.6839	Remote Similarity	NPD6355	Discontinued
0.6839	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD2344	Approved
0.6826	Remote Similarity	NPD1091	Approved
0.6821	Remote Similarity	NPD7038	Approved
0.6821	Remote Similarity	NPD7039	Approved
0.6816	Remote Similarity	NPD8166	Discontinued
0.6816	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD5242	Approved
0.6804	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD8059	Phase 3
0.6786	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD9494	Approved
0.6782	Remote Similarity	NPD4363	Phase 3
0.6782	Remote Similarity	NPD4360	Phase 2
0.6763	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7930	Approved
0.676	Remote Similarity	NPD6674	Discontinued
0.6754	Remote Similarity	NPD5711	Approved
0.6754	Remote Similarity	NPD7229	Phase 3
0.6754	Remote Similarity	NPD5710	Approved
0.6743	Remote Similarity	NPD5123	Clinical (unspecified phase)

Structure

CID97119 OpenBabel06191715432D 55 60 0 0 1 0 0 0 0 0999 V2000 -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 -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 -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 -5.1962 -0.0000 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 2.5981 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 -0.8660 3.5000 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 -4.3301 0.5000 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 -2.5981 4.5000 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 2.5981 1.5000 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 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 -1.0000 0.0000 C 0 0 2 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 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 1 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 1 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 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 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 -3.4641 -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 1 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 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 -1.7321 6.0000 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 3.4641 0.0000 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 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 11 2 0 0 0 0 3 16 1 0 0 0 0 4 12 2 0 0 0 0 4 18 1 0 0 0 0 5 12 1 0 0 0 0 5 19 2 0 0 0 0 6 13 2 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 21 2 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 22 2 0 0 0 0 10 51 1 0 0 0 0 11 30 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 24 2 0 0 0 0 17 39 1 0 0 0 0 18 25 2 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 10 1 6 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 6 0 0 0 28 31 1 0 0 0 0 28 47 2 0 0 0 0 29 32 1 0 0 0 0 29 48 1 6 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 54 1 1 0 0 0 33 49 2 0 0 0 0 33 51 1 0 0 0 0 34 50 2 0 0 0 0 34 54 1 0 0 0 0 35 53 1 0 0 0 0 35 55 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10440177
ChEMBL	CHEMBL443442
ZINC

Physicochemical Properties

Molecular Weight:	768.12
ALogP:	-6.9155
MLogP:	3.11
XLogP:	0.432
# Rotatable Bonds:	22
Polar Surface Area:	340.12
# H-Bond Aceptor:	9
# H-Bond Donor:	12
# Rings:	6
# Heavy Atoms:	55

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