NPASS Natural Product

Natural Product: NPC112380

Natural Product ID:	NPC112380
Common Name:	Theaflavin Digallate
IUPAC Name:	[(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Synonyms:
Molecular Formula:	C43H32O20
Standard InCHIKey:	ZEASWHWETFMWCV-ISBUVJFSSA-N
Standard InCHI:	InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1
Canonical SMILES:	Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(=O)c2c(c1)c(cc(c2O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota				TCMSP*

Biological Activity

Activity Type	# Activity
IC50	3
Ki	2
Others	2

Activity Type	# Activity
Cell Line	1
Individual Protein	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT759	Cell Line	H9	Homo sapiens	IC50	=	48	ug/ml	10.1016/0960-894X(96)00095-9
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	IC50	=	4466.84	nM	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Ki	=	3420	nM	23571415
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	13.1	%	23571415
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	IC50	=	2754.23	nM	23571415
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Ki	=	1510	nM	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	9.382	%	23571415

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 NPC112380 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	377
0.1-0.2	1380
0.2-0.3	2707
0.3-0.4	5865
0.4-0.5	6616
0.5-0.6	3477
0.6-0.7	4002
0.7-0.8	4366
0.8-0.85	1744
0.85-0.9	311
0.9-0.95	44
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9353	High Similarity	NPC100251
0.9298	High Similarity	NPC98583
0.924	High Similarity	NPC65333
0.9213	High Similarity	NPC264302
0.9153	High Similarity	NPC65489
0.9153	High Similarity	NPC269625
0.9143	High Similarity	NPC117668
0.9128	High Similarity	NPC472454
0.9128	High Similarity	NPC257667
0.9128	High Similarity	NPC186847
0.9116	High Similarity	NPC3474
0.9101	High Similarity	NPC158214
0.9101	High Similarity	NPC290289
0.9101	High Similarity	NPC240200
0.9101	High Similarity	NPC223534
0.907	High Similarity	NPC476365
0.905	High Similarity	NPC472721
0.905	High Similarity	NPC31208
0.905	High Similarity	NPC160543
0.905	High Similarity	NPC469652
0.905	High Similarity	NPC93065
0.905	High Similarity	NPC472720
0.905	High Similarity	NPC187632
0.905	High Similarity	NPC201814
0.905	High Similarity	NPC472724
0.9045	High Similarity	NPC260521
0.9045	High Similarity	NPC469649
0.904	High Similarity	NPC231254
0.9034	High Similarity	NPC125352
0.9029	High Similarity	NPC265380
0.9029	High Similarity	NPC471789
0.9017	High Similarity	NPC271848
0.9017	High Similarity	NPC81332
0.9017	High Similarity	NPC262580
0.9017	High Similarity	NPC476370
0.9017	High Similarity	NPC212038
0.9017	High Similarity	NPC289396
0.9016	High Similarity	NPC174140
0.9012	High Similarity	NPC107627
0.9006	High Similarity	NPC477082
0.9006	High Similarity	NPC224851
0.9	High Similarity	NPC40078
0.9	High Similarity	NPC97924
0.9	High Similarity	NPC471091
0.8989	High Similarity	NPC469650
0.8983	High Similarity	NPC150977
0.8977	High Similarity	NPC185275
0.8966	High Similarity	NPC476374
0.8953	High Similarity	NPC260266
0.8907	High Similarity	NPC189312
0.8895	High Similarity	NPC171985
0.8895	High Similarity	NPC320741
0.8889	High Similarity	NPC7839
0.8889	High Similarity	NPC477081
0.8889	High Similarity	NPC142291
0.8889	High Similarity	NPC477083
0.8889	High Similarity	NPC269046
0.8883	High Similarity	NPC221140
0.8883	High Similarity	NPC111490
0.8883	High Similarity	NPC473686
0.8883	High Similarity	NPC475352
0.8883	High Similarity	NPC229817
0.8883	High Similarity	NPC475220
0.8883	High Similarity	NPC261623
0.8876	High Similarity	NPC129533
0.8876	High Similarity	NPC297503
0.8876	High Similarity	NPC132111
0.8876	High Similarity	NPC97119
0.8876	High Similarity	NPC123259
0.8876	High Similarity	NPC135831
0.887	High Similarity	NPC324742
0.8844	High Similarity	NPC217781
0.8837	High Similarity	NPC471788
0.8837	High Similarity	NPC475888
0.8837	High Similarity	NPC477840
0.8833	High Similarity	NPC64755
0.8833	High Similarity	NPC72554
0.8833	High Similarity	NPC237202
0.8833	High Similarity	NPC97817
0.8833	High Similarity	NPC105591
0.8833	High Similarity	NPC475179
0.8833	High Similarity	NPC30011
0.883	High Similarity	NPC477841
0.883	High Similarity	NPC211107
0.8827	High Similarity	NPC318119
0.882	High Similarity	NPC8940
0.882	High Similarity	NPC208069
0.88	High Similarity	NPC4200
0.8793	High Similarity	NPC300307
0.8793	High Similarity	NPC475212
0.8786	High Similarity	NPC26536
0.8786	High Similarity	NPC142707
0.8786	High Similarity	NPC13481
0.8786	High Similarity	NPC317671
0.8786	High Similarity	NPC477517
0.8786	High Similarity	NPC49983
0.8786	High Similarity	NPC207575
0.8785	High Similarity	NPC119094
0.8785	High Similarity	NPC173872
0.8779	High Similarity	NPC474240
0.8779	High Similarity	NPC63438
0.8778	High Similarity	NPC104910
0.8778	High Similarity	NPC474093
0.8771	High Similarity	NPC475662
0.8771	High Similarity	NPC470718
0.8771	High Similarity	NPC473631
0.8771	High Similarity	NPC156785
0.8771	High Similarity	NPC321916
0.8771	High Similarity	NPC241781
0.8771	High Similarity	NPC162394
0.8771	High Similarity	NPC293227
0.8771	High Similarity	NPC473717
0.8764	High Similarity	NPC473785
0.8764	High Similarity	NPC80956
0.8757	High Similarity	NPC300845
0.8757	High Similarity	NPC104983
0.8757	High Similarity	NPC250436
0.8757	High Similarity	NPC291948
0.8757	High Similarity	NPC88803
0.8743	High Similarity	NPC180768
0.8729	High Similarity	NPC179947
0.8728	High Similarity	NPC62261
0.8728	High Similarity	NPC36916
0.8728	High Similarity	NPC7688
0.8728	High Similarity	NPC7154
0.8728	High Similarity	NPC125039
0.8728	High Similarity	NPC162169
0.8728	High Similarity	NPC293319
0.8728	High Similarity	NPC36
0.8728	High Similarity	NPC166851
0.8728	High Similarity	NPC72787
0.8728	High Similarity	NPC58223
0.8722	High Similarity	NPC223860
0.8722	High Similarity	NPC470713
0.8722	High Similarity	NPC25946
0.8722	High Similarity	NPC470720
0.8722	High Similarity	NPC249560
0.8722	High Similarity	NPC21359
0.8722	High Similarity	NPC275977
0.8722	High Similarity	NPC460984
0.8722	High Similarity	NPC470717
0.8721	High Similarity	NPC201800
0.8721	High Similarity	NPC219927
0.8715	High Similarity	NPC469371
0.8708	High Similarity	NPC196127
0.8708	High Similarity	NPC258044
0.8708	High Similarity	NPC207467
0.8708	High Similarity	NPC217387
0.8708	High Similarity	NPC253521
0.8708	High Similarity	NPC293626
0.8708	High Similarity	NPC113836
0.8708	High Similarity	NPC37668
0.8708	High Similarity	NPC267680
0.8706	High Similarity	NPC289322
0.8706	High Similarity	NPC114179
0.8706	High Similarity	NPC160512
0.8706	High Similarity	NPC38779
0.8706	High Similarity	NPC156818
0.8706	High Similarity	NPC68324
0.8701	High Similarity	NPC99591
0.8693	High Similarity	NPC477836
0.8693	High Similarity	NPC47140
0.8693	High Similarity	NPC67134
0.8686	High Similarity	NPC186100
0.8686	High Similarity	NPC216403
0.8686	High Similarity	NPC41494
0.8681	High Similarity	NPC473618
0.8678	High Similarity	NPC477835
0.8678	High Similarity	NPC471213
0.8678	High Similarity	NPC272560
0.8678	High Similarity	NPC9309
0.8674	High Similarity	NPC33083
0.8674	High Similarity	NPC87583
0.8674	High Similarity	NPC295625
0.8674	High Similarity	NPC470719
0.8674	High Similarity	NPC473554
0.8663	High Similarity	NPC228383
0.8663	High Similarity	NPC474239
0.8663	High Similarity	NPC112418
0.8663	High Similarity	NPC134783
0.8663	High Similarity	NPC471211
0.8663	High Similarity	NPC470450
0.8663	High Similarity	NPC142252
0.8663	High Similarity	NPC471212
0.8663	High Similarity	NPC289771
0.8659	High Similarity	NPC471030
0.8659	High Similarity	NPC472725
0.8659	High Similarity	NPC472726
0.8655	High Similarity	NPC123544
0.8655	High Similarity	NPC87317
0.8655	High Similarity	NPC210459
0.8652	High Similarity	NPC144097
0.8652	High Similarity	NPC216307
0.8652	High Similarity	NPC297574
0.8652	High Similarity	NPC473862
0.8652	High Similarity	NPC472723
0.8652	High Similarity	NPC156955
0.8652	High Similarity	NPC61904
0.8647	High Similarity	NPC318432
0.8644	High Similarity	NPC25724

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC112380 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	377
0.1-0.2	967
0.2-0.3	1900
0.3-0.4	2626
0.4-0.5	1860
0.5-0.6	915
0.6-0.7	353
0.7-0.8	122
0.8-0.85	33
0.85-0.9	7
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9353	High Similarity	NPD7993	Clinical (unspecified phase)
0.8757	High Similarity	NPD4868	Clinical (unspecified phase)
0.8728	High Similarity	NPD6166	Phase 2
0.8728	High Similarity	NPD6168	Clinical (unspecified phase)
0.8728	High Similarity	NPD6167	Clinical (unspecified phase)
0.8555	High Similarity	NPD6959	Discontinued
0.8547	High Similarity	NPD8313	Approved
0.8547	High Similarity	NPD8312	Approved
0.8488	Intermediate Similarity	NPD7075	Discontinued
0.8436	Intermediate Similarity	NPD7251	Discontinued
0.8421	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD7819	Suspended
0.8415	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8389	Intermediate Similarity	NPD7808	Phase 3
0.838	Intermediate Similarity	NPD6797	Phase 2
0.8362	Intermediate Similarity	NPD7473	Discontinued
0.8324	Intermediate Similarity	NPD7074	Phase 3
0.8324	Intermediate Similarity	NPD7472	Approved
0.8314	Intermediate Similarity	NPD1465	Phase 2
0.8314	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8305	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8295	Intermediate Similarity	NPD6232	Discontinued
0.8287	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8268	Intermediate Similarity	NPD7054	Approved
0.8268	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8268	Intermediate Similarity	NPD5844	Phase 1
0.8256	Intermediate Similarity	NPD1934	Approved
0.8226	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD3817	Phase 2
0.8161	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8154	Intermediate Similarity	NPD8151	Discontinued
0.814	Intermediate Similarity	NPD4380	Phase 2
0.8114	Intermediate Similarity	NPD3882	Suspended
0.8114	Intermediate Similarity	NPD7768	Phase 2
0.8111	Intermediate Similarity	NPD3818	Discontinued
0.8092	Intermediate Similarity	NPD7411	Suspended
0.8079	Intermediate Similarity	NPD5494	Approved
0.8054	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8046	Intermediate Similarity	NPD6801	Discontinued
0.8012	Intermediate Similarity	NPD1512	Approved
0.8	Intermediate Similarity	NPD2801	Approved
0.7966	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD3749	Approved
0.7955	Intermediate Similarity	NPD5402	Approved
0.7895	Intermediate Similarity	NPD1511	Approved
0.7849	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7819	Intermediate Similarity	NPD8150	Discontinued
0.7814	Intermediate Similarity	NPD7228	Approved
0.7797	Intermediate Similarity	NPD8455	Phase 2
0.7791	Intermediate Similarity	NPD6799	Approved
0.7759	Intermediate Similarity	NPD5403	Approved
0.7746	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD6559	Discontinued
0.7727	Intermediate Similarity	NPD6599	Discontinued
0.7717	Intermediate Similarity	NPD3751	Discontinued
0.7716	Intermediate Similarity	NPD7435	Discontinued
0.7706	Intermediate Similarity	NPD1549	Phase 2
0.7692	Intermediate Similarity	NPD3787	Discontinued
0.7688	Intermediate Similarity	NPD7390	Discontinued
0.7677	Intermediate Similarity	NPD7871	Phase 2
0.7677	Intermediate Similarity	NPD7870	Phase 2
0.7647	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD2533	Approved
0.7644	Intermediate Similarity	NPD2534	Approved
0.7644	Intermediate Similarity	NPD2532	Approved
0.7644	Intermediate Similarity	NPD5401	Approved
0.7626	Intermediate Similarity	NPD7696	Phase 3
0.7626	Intermediate Similarity	NPD7697	Approved
0.7626	Intermediate Similarity	NPD7698	Approved
0.7624	Intermediate Similarity	NPD6234	Discontinued
0.7616	Intermediate Similarity	NPD3750	Approved
0.759	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD7874	Approved
0.7574	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD3226	Approved
0.7563	Intermediate Similarity	NPD6782	Approved
0.7563	Intermediate Similarity	NPD6776	Approved
0.7563	Intermediate Similarity	NPD6778	Approved
0.7563	Intermediate Similarity	NPD6777	Approved
0.7563	Intermediate Similarity	NPD6781	Approved
0.7563	Intermediate Similarity	NPD6780	Approved
0.7563	Intermediate Similarity	NPD6779	Approved
0.7562	Intermediate Similarity	NPD7701	Phase 2
0.7554	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7539	Intermediate Similarity	NPD8434	Phase 2
0.7537	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7537	Intermediate Similarity	NPD7783	Phase 2
0.7529	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD919	Approved
0.75	Intermediate Similarity	NPD8319	Approved
0.75	Intermediate Similarity	NPD8320	Phase 1
0.75	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6190	Approved
0.7462	Intermediate Similarity	NPD7700	Phase 2
0.7462	Intermediate Similarity	NPD7699	Phase 2
0.746	Intermediate Similarity	NPD7240	Approved
0.7459	Intermediate Similarity	NPD3926	Phase 2
0.7457	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD7199	Phase 2
0.7444	Intermediate Similarity	NPD37	Approved
0.7443	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD1510	Phase 2
0.7418	Intermediate Similarity	NPD4967	Phase 2
0.7418	Intermediate Similarity	NPD4966	Approved
0.7418	Intermediate Similarity	NPD4965	Approved
0.7387	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7384	Intermediate Similarity	NPD2796	Approved
0.7381	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD7801	Approved
0.736	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD230	Phase 1
0.7351	Intermediate Similarity	NPD1247	Approved
0.7341	Intermediate Similarity	NPD2346	Discontinued
0.7326	Intermediate Similarity	NPD3748	Approved
0.731	Intermediate Similarity	NPD6534	Approved
0.731	Intermediate Similarity	NPD6535	Approved
0.7294	Intermediate Similarity	NPD943	Approved
0.7283	Intermediate Similarity	NPD2935	Discontinued
0.7283	Intermediate Similarity	NPD5408	Approved
0.7283	Intermediate Similarity	NPD5404	Approved
0.7283	Intermediate Similarity	NPD5405	Approved
0.7283	Intermediate Similarity	NPD5406	Approved
0.7278	Intermediate Similarity	NPD7458	Discontinued
0.7277	Intermediate Similarity	NPD7685	Pre-registration
0.7228	Intermediate Similarity	NPD6823	Phase 2
0.7225	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD2799	Discontinued
0.7225	Intermediate Similarity	NPD5953	Discontinued
0.7219	Intermediate Similarity	NPD7229	Phase 3
0.7219	Intermediate Similarity	NPD5711	Approved
0.7219	Intermediate Similarity	NPD5710	Approved
0.7216	Intermediate Similarity	NPD4628	Phase 3
0.7216	Intermediate Similarity	NPD8166	Discontinued
0.7211	Intermediate Similarity	NPD7286	Phase 2
0.7193	Intermediate Similarity	NPD1613	Approved
0.7193	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD1240	Approved
0.7184	Intermediate Similarity	NPD1551	Phase 2
0.7167	Intermediate Similarity	NPD920	Approved
0.7166	Intermediate Similarity	NPD8127	Discontinued
0.7159	Intermediate Similarity	NPD2800	Approved
0.7151	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD1653	Approved
0.7119	Intermediate Similarity	NPD7003	Approved
0.7119	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD1607	Approved
0.7108	Intermediate Similarity	NPD7680	Approved
0.7107	Intermediate Similarity	NPD4287	Approved
0.7101	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD8285	Discontinued
0.7076	Intermediate Similarity	NPD2313	Discontinued
0.7076	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD7177	Discontinued
0.7062	Intermediate Similarity	NPD1243	Approved
0.7059	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD447	Suspended
0.7039	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD4060	Phase 1
0.6989	Remote Similarity	NPD6099	Approved
0.6989	Remote Similarity	NPD6100	Approved
0.6977	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD6798	Discontinued
0.6963	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD7266	Discontinued
0.6923	Remote Similarity	NPD6273	Approved
0.6923	Remote Similarity	NPD7584	Approved
0.6919	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD6212	Phase 3
0.6915	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD6213	Phase 3
0.6914	Remote Similarity	NPD6651	Approved
0.6898	Remote Similarity	NPD5353	Approved
0.6898	Remote Similarity	NPD7907	Approved
0.6879	Remote Similarity	NPD3764	Approved
0.6875	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.686	Remote Similarity	NPD4908	Phase 1
0.686	Remote Similarity	NPD6832	Phase 2
0.6857	Remote Similarity	NPD6355	Discontinued
0.6857	Remote Similarity	NPD1933	Approved
0.6854	Remote Similarity	NPD2344	Approved
0.6839	Remote Similarity	NPD6233	Phase 2
0.6835	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6823	Remote Similarity	NPD5242	Approved
0.6821	Remote Similarity	NPD3027	Phase 3
0.6818	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD4288	Approved
0.6805	Remote Similarity	NPD9269	Phase 2
0.6804	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7549	Discontinued
0.6798	Remote Similarity	NPD4360	Phase 2
0.6798	Remote Similarity	NPD4363	Phase 3
0.6789	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD1203	Approved

Structure

CID112380 OpenBabel06191715462D 63 70 0 0 1 0 0 0 0 0999 V2000 0.7818 1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 3.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 3.1261 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 3.8854 -2.4592 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 2.2731 -1.8264 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 2.9770 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 2.8965 -2.6082 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 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 3.6272 -0.7465 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 4.2507 -1.5283 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 4.8304 4.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 4.0569 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 1.7568 3.4010 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 2.6384 -0.8955 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 3.3691 0.9662 0.0000 C 0 0 2 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 4.8388 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 0.7818 3.6235 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 2.3802 0.8172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7233 2.0462 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 2.5312 -3.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -1.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 5.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4316 4.2060 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 2.3802 4.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 5.7697 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 0.5593 4.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 1.2643 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 2.0149 -0.1137 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 3.7344 1.8971 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 1 14 2 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 29 2 0 0 0 0 3 15 2 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 26 2 0 0 0 0 5 16 2 0 0 0 0 5 27 1 0 0 0 0 6 16 1 0 0 0 0 6 28 2 0 0 0 0 7 17 2 0 0 0 0 7 23 1 0 0 0 0 8 18 2 0 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 9 31 2 0 0 0 0 10 18 1 0 0 0 0 10 32 2 0 0 0 0 11 20 2 0 0 0 0 11 30 1 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 13 22 1 0 0 0 0 13 34 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 35 2 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 32 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 36 2 0 0 0 0 25 48 1 0 0 0 0 26 36 1 0 0 0 0 26 49 1 0 0 0 0 27 37 2 0 0 0 0 27 50 1 0 0 0 0 28 37 1 0 0 0 0 28 51 1 0 0 0 0 29 38 1 0 0 0 0 29 52 1 0 0 0 0 30 39 2 0 0 0 0 30 53 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 40 1 0 0 0 0 33 62 1 6 0 0 0 34 41 1 0 0 0 0 34 63 1 1 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 2 0 0 0 0 39 57 1 0 0 0 0 40 14 1 6 0 0 0 40 60 1 0 0 0 0 41 20 1 1 0 0 0 41 61 1 0 0 0 0 42 58 2 0 0 0 0 42 62 1 0 0 0 0 43 59 2 0 0 0 0 43 63 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	467320
ChEMBL	CHEMBL434864
ZINC

Physicochemical Properties

Molecular Weight:	868.15
ALogP:	-6.1777
MLogP:	3.99
XLogP:	1.428
# Rotatable Bonds:	21
Polar Surface Area:	351.12
# H-Bond Aceptor:	6
# H-Bond Donor:	13
# Rings:	8
# Heavy Atoms:	63

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