NPASS Natural Product

Natural Product: NPC53889

Natural Product ID:	NPC53889
Common Name:	(-)-Epicatechin 3-O-(3'-O-Methyl)Gallate
IUPAC Name:	[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
Synonyms:
Molecular Formula:	C23H20O10
Standard InCHIKey:	XGTBMCGGGJLOPS-IFMALSPDSA-N
Standard InCHI:	InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1
Canonical SMILES:	COc1cc(cc(c1O)O)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(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
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaves			PMID[22377672]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	1
Individual Protein	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	10800	nM	10.6019/CHEMBL1201861
NPT4016	Individual Protein	Matrix metalloproteinase 7	Homo sapiens	IC50	>	100000	nM	27177826
NPT568	Individual Protein	Matrix metalloproteinase-2	Homo sapiens	IC50	=	88000	nM	27177826
NPT4015	Individual Protein	Matrix metalloproteinase 14	Homo sapiens	IC50	=	15600	nM	17850214
NPT2	Others	Unspecified		IC50	=	44100	nM	8904842
NPT759	Cell Line	H9	Homo sapiens	IC50	=	50	ug/ml	17261619

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 NPC53889 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	289
0.1-0.2	1123
0.2-0.3	2360
0.3-0.4	5344
0.4-0.5	7147
0.5-0.6	2950
0.6-0.7	3059
0.7-0.8	4774
0.8-0.85	2320
0.85-0.9	1341
0.9-0.95	166
0.95-1	16

Similarity Score	Similarity Level	Natural Product ID
0.9934	High Similarity	NPC87317
0.9868	High Similarity	NPC38779
0.9868	High Similarity	NPC68324
0.9868	High Similarity	NPC160512
0.9868	High Similarity	NPC114179
0.9868	High Similarity	NPC289322
0.9868	High Similarity	NPC156818
0.9801	High Similarity	NPC291948
0.9801	High Similarity	NPC88803
0.9801	High Similarity	NPC104983
0.9801	High Similarity	NPC250436
0.9801	High Similarity	NPC300845
0.9739	High Similarity	NPC24164
0.9671	High Similarity	NPC318432
0.9615	High Similarity	NPC142614
0.9603	High Similarity	NPC474656
0.9494	High Similarity	NPC473818
0.9487	High Similarity	NPC476372
0.9487	High Similarity	NPC476371
0.9408	High Similarity	NPC75695
0.9375	High Similarity	NPC476365
0.9367	High Similarity	NPC471788
0.9363	High Similarity	NPC285108
0.9363	High Similarity	NPC33298
0.9359	High Similarity	NPC24627
0.9359	High Similarity	NPC476373
0.9299	High Similarity	NPC158188
0.9276	High Similarity	NPC473091
0.9264	High Similarity	NPC67629
0.9264	High Similarity	NPC79736
0.9259	High Similarity	NPC172033
0.9259	High Similarity	NPC175230
0.9259	High Similarity	NPC88560
0.9255	High Similarity	NPC149011
0.9255	High Similarity	NPC180768
0.9255	High Similarity	NPC204937
0.925	High Similarity	NPC243877
0.925	High Similarity	NPC14662
0.9241	High Similarity	NPC476247
0.9236	High Similarity	NPC203020
0.9236	High Similarity	NPC239966
0.9236	High Similarity	NPC289346
0.9226	High Similarity	NPC222185
0.9211	High Similarity	NPC107636
0.9211	High Similarity	NPC98809
0.9211	High Similarity	NPC476394
0.9207	High Similarity	NPC267549
0.9198	High Similarity	NPC271848
0.9198	High Similarity	NPC81332
0.9198	High Similarity	NPC262580
0.9198	High Similarity	NPC476370
0.9198	High Similarity	NPC289396
0.9198	High Similarity	NPC212038
0.9187	High Similarity	NPC207575
0.9187	High Similarity	NPC13481
0.9182	High Similarity	NPC121290
0.9177	High Similarity	NPC142252
0.9177	High Similarity	NPC305987
0.9177	High Similarity	NPC165970
0.9177	High Similarity	NPC113163
0.9177	High Similarity	NPC288131
0.9177	High Similarity	NPC84324
0.9177	High Similarity	NPC112418
0.9177	High Similarity	NPC66618
0.9172	High Similarity	NPC289811
0.9172	High Similarity	NPC172202
0.9172	High Similarity	NPC267627
0.9172	High Similarity	NPC37502
0.9172	High Similarity	NPC160780
0.9172	High Similarity	NPC476410
0.9172	High Similarity	NPC40702
0.9172	High Similarity	NPC284127
0.9167	High Similarity	NPC165483
0.9161	High Similarity	NPC469888
0.9161	High Similarity	NPC18727
0.9145	High Similarity	NPC472969
0.9141	High Similarity	NPC476374
0.9141	High Similarity	NPC472993
0.9141	High Similarity	NPC98583
0.9139	High Similarity	NPC40222
0.9139	High Similarity	NPC268515
0.913	High Similarity	NPC116745
0.9125	High Similarity	NPC7688
0.9125	High Similarity	NPC7154
0.9125	High Similarity	NPC36
0.9125	High Similarity	NPC72787
0.9125	High Similarity	NPC125039
0.9125	High Similarity	NPC36916
0.9125	High Similarity	NPC58223
0.9125	High Similarity	NPC477840
0.9119	High Similarity	NPC90905
0.9119	High Similarity	NPC4013
0.9119	High Similarity	NPC471745
0.9119	High Similarity	NPC219927
0.9119	High Similarity	NPC477841
0.9114	High Similarity	NPC471744
0.9114	High Similarity	NPC101731
0.9108	High Similarity	NPC156057
0.9108	High Similarity	NPC247713
0.9108	High Similarity	NPC291508
0.9108	High Similarity	NPC299520
0.9108	High Similarity	NPC1913
0.9108	High Similarity	NPC133984
0.9108	High Similarity	NPC474208
0.9108	High Similarity	NPC472860
0.9108	High Similarity	NPC210084
0.9108	High Similarity	NPC129684
0.9108	High Similarity	NPC222689
0.9108	High Similarity	NPC474836
0.9108	High Similarity	NPC63454
0.9108	High Similarity	NPC99597
0.9108	High Similarity	NPC48208
0.9108	High Similarity	NPC35598
0.9108	High Similarity	NPC162869
0.9108	High Similarity	NPC108456
0.9108	High Similarity	NPC183851
0.9108	High Similarity	NPC475267
0.9103	High Similarity	NPC145425
0.9097	High Similarity	NPC236637
0.9097	High Similarity	NPC257648
0.9097	High Similarity	NPC219582
0.9097	High Similarity	NPC302950
0.9097	High Similarity	NPC477231
0.9091	High Similarity	NPC476621
0.9091	High Similarity	NPC476623
0.9091	High Similarity	NPC476619
0.9091	High Similarity	NPC476618
0.9091	High Similarity	NPC476622
0.9091	High Similarity	NPC476620
0.9091	High Similarity	NPC472387
0.9091	High Similarity	NPC243891
0.908	High Similarity	NPC100251
0.908	High Similarity	NPC67134
0.908	High Similarity	NPC47140
0.908	High Similarity	NPC65333
0.9074	High Similarity	NPC197708
0.9074	High Similarity	NPC658
0.9074	High Similarity	NPC280493
0.9074	High Similarity	NPC476279
0.9074	High Similarity	NPC229687
0.9068	High Similarity	NPC43065
0.9062	High Similarity	NPC67959
0.9062	High Similarity	NPC45943
0.9057	High Similarity	NPC134783
0.9057	High Similarity	NPC26326
0.9057	High Similarity	NPC472859
0.9057	High Similarity	NPC469889
0.9057	High Similarity	NPC25389
0.9057	High Similarity	NPC311803
0.9057	High Similarity	NPC109061
0.9045	High Similarity	NPC35038
0.9045	High Similarity	NPC235165
0.9045	High Similarity	NPC255106
0.9045	High Similarity	NPC278778
0.9045	High Similarity	NPC472916
0.9045	High Similarity	NPC291878
0.9045	High Similarity	NPC227062
0.9045	High Similarity	NPC195796
0.9038	High Similarity	NPC197188
0.9038	High Similarity	NPC291510
0.9038	High Similarity	NPC43872
0.9038	High Similarity	NPC144801
0.9038	High Similarity	NPC116850
0.9038	High Similarity	NPC238672
0.9032	High Similarity	NPC476434
0.9032	High Similarity	NPC267091
0.9032	High Similarity	NPC31363
0.903	High Similarity	NPC472992
0.903	High Similarity	NPC297574
0.903	High Similarity	NPC472991
0.902	High Similarity	NPC142528
0.9013	High Similarity	NPC262282
0.9012	High Similarity	NPC260266
0.9012	High Similarity	NPC45400
0.9012	High Similarity	NPC295082
0.9012	High Similarity	NPC229729
0.9006	High Similarity	NPC165720
0.9	High Similarity	NPC474034
0.9	High Similarity	NPC42797
0.9	High Similarity	NPC148273
0.9	High Similarity	NPC474033
0.9	High Similarity	NPC473445
0.8994	High Similarity	NPC166277
0.8994	High Similarity	NPC292415
0.8994	High Similarity	NPC119125
0.8994	High Similarity	NPC192686
0.8994	High Similarity	NPC118256
0.8994	High Similarity	NPC119209
0.8987	High Similarity	NPC222814
0.8987	High Similarity	NPC471479
0.8987	High Similarity	NPC472598
0.8987	High Similarity	NPC472914
0.8987	High Similarity	NPC245758
0.8987	High Similarity	NPC96167
0.8987	High Similarity	NPC67876
0.8987	High Similarity	NPC474055
0.8987	High Similarity	NPC471515
0.8987	High Similarity	NPC472910
0.8987	High Similarity	NPC52530
0.8987	High Similarity	NPC27337

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC53889 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	294
0.1-0.2	845
0.2-0.3	1579
0.3-0.4	2488
0.4-0.5	1963
0.5-0.6	1180
0.6-0.7	565
0.7-0.8	175
0.8-0.85	50
0.85-0.9	16
0.9-0.95	5
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9801	High Similarity	NPD4868	Clinical (unspecified phase)
0.9125	High Similarity	NPD6166	Phase 2
0.9125	High Similarity	NPD6167	Clinical (unspecified phase)
0.9125	High Similarity	NPD6168	Clinical (unspecified phase)
0.9097	High Similarity	NPD1934	Approved
0.908	High Similarity	NPD7993	Clinical (unspecified phase)
0.8957	High Similarity	NPD5844	Phase 1
0.8917	High Similarity	NPD2393	Clinical (unspecified phase)
0.8917	High Similarity	NPD1465	Phase 2
0.8797	High Similarity	NPD2801	Approved
0.8788	High Similarity	NPD7074	Phase 3
0.878	High Similarity	NPD3818	Discontinued
0.8743	High Similarity	NPD4338	Clinical (unspecified phase)
0.8742	High Similarity	NPD3817	Phase 2
0.8727	High Similarity	NPD7054	Approved
0.8688	High Similarity	NPD3882	Suspended
0.8675	High Similarity	NPD7472	Approved
0.865	High Similarity	NPD6232	Discontinued
0.8634	High Similarity	NPD7075	Discontinued
0.8553	High Similarity	NPD7411	Suspended
0.8519	High Similarity	NPD4381	Clinical (unspecified phase)
0.8512	High Similarity	NPD6797	Phase 2
0.8494	Intermediate Similarity	NPD7473	Discontinued
0.8491	Intermediate Similarity	NPD4380	Phase 2
0.8462	Intermediate Similarity	NPD7251	Discontinued
0.8462	Intermediate Similarity	NPD1511	Approved
0.8447	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8418	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8415	Intermediate Similarity	NPD5494	Approved
0.8412	Intermediate Similarity	NPD7808	Phase 3
0.8354	Intermediate Similarity	NPD1512	Approved
0.8344	Intermediate Similarity	NPD230	Phase 1
0.8333	Intermediate Similarity	NPD7819	Suspended
0.8282	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD5402	Approved
0.8272	Intermediate Similarity	NPD6801	Discontinued
0.8258	Intermediate Similarity	NPD1549	Phase 2
0.8253	Intermediate Similarity	NPD7199	Phase 2
0.8242	Intermediate Similarity	NPD6234	Discontinued
0.8228	Intermediate Similarity	NPD6799	Approved
0.8217	Intermediate Similarity	NPD6190	Approved
0.8214	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8205	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8158	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8158	Intermediate Similarity	NPD1613	Approved
0.8155	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8153	Intermediate Similarity	NPD3750	Approved
0.8153	Intermediate Similarity	NPD4628	Phase 3
0.8144	Intermediate Similarity	NPD6959	Discontinued
0.814	Intermediate Similarity	NPD6559	Discontinued
0.8137	Intermediate Similarity	NPD1653	Approved
0.8121	Intermediate Similarity	NPD7768	Phase 2
0.8118	Intermediate Similarity	NPD7228	Approved
0.8113	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD5403	Approved
0.8072	Intermediate Similarity	NPD3749	Approved
0.807	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD37	Approved
0.8037	Intermediate Similarity	NPD6599	Discontinued
0.8035	Intermediate Similarity	NPD7685	Pre-registration
0.8026	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD2796	Approved
0.8012	Intermediate Similarity	NPD4967	Phase 2
0.8012	Intermediate Similarity	NPD4966	Approved
0.8012	Intermediate Similarity	NPD4965	Approved
0.7961	Intermediate Similarity	NPD3027	Phase 3
0.795	Intermediate Similarity	NPD5401	Approved
0.795	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD1510	Phase 2
0.7947	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7871	Intermediate Similarity	NPD447	Suspended
0.7836	Intermediate Similarity	NPD3926	Phase 2
0.7834	Intermediate Similarity	NPD3748	Approved
0.7811	Intermediate Similarity	NPD919	Approved
0.7806	Intermediate Similarity	NPD943	Approved
0.7806	Intermediate Similarity	NPD1240	Approved
0.7799	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7792	Intermediate Similarity	NPD6798	Discontinued
0.7785	Intermediate Similarity	NPD1551	Phase 2
0.7785	Intermediate Similarity	NPD2935	Discontinued
0.7778	Intermediate Similarity	NPD4908	Phase 1
0.7758	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD8313	Approved
0.774	Intermediate Similarity	NPD8312	Approved
0.7738	Intermediate Similarity	NPD5353	Approved
0.7736	Intermediate Similarity	NPD7266	Discontinued
0.7735	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD5242	Approved
0.773	Intermediate Similarity	NPD2534	Approved
0.773	Intermediate Similarity	NPD2532	Approved
0.773	Intermediate Similarity	NPD2533	Approved
0.7712	Intermediate Similarity	NPD9494	Approved
0.7707	Intermediate Similarity	NPD1607	Approved
0.7702	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD3751	Discontinued
0.7679	Intermediate Similarity	NPD8455	Phase 2
0.7677	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD3226	Approved
0.7643	Intermediate Similarity	NPD1933	Approved
0.7628	Intermediate Similarity	NPD6233	Phase 2
0.7627	Intermediate Similarity	NPD7240	Approved
0.7616	Intermediate Similarity	NPD9269	Phase 2
0.7616	Intermediate Similarity	NPD1247	Approved
0.7616	Intermediate Similarity	NPD8127	Discontinued
0.7584	Intermediate Similarity	NPD7549	Discontinued
0.7572	Intermediate Similarity	NPD7229	Phase 3
0.7572	Intermediate Similarity	NPD3787	Discontinued
0.7571	Intermediate Similarity	NPD5953	Discontinued
0.7568	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD6385	Approved
0.756	Intermediate Similarity	NPD6386	Approved
0.756	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD920	Approved
0.7528	Intermediate Similarity	NPD7038	Approved
0.7528	Intermediate Similarity	NPD7039	Approved
0.75	Intermediate Similarity	NPD8151	Discontinued
0.7485	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD7286	Phase 2
0.7453	Intermediate Similarity	NPD6099	Approved
0.7453	Intermediate Similarity	NPD6100	Approved
0.7452	Intermediate Similarity	NPD3764	Approved
0.7451	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD7458	Discontinued
0.7436	Intermediate Similarity	NPD6832	Phase 2
0.7423	Intermediate Similarity	NPD1652	Phase 2
0.7421	Intermediate Similarity	NPD6355	Discontinued
0.7421	Intermediate Similarity	NPD5124	Phase 1
0.7421	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD8150	Discontinued
0.7418	Intermediate Similarity	NPD8434	Phase 2
0.741	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD2346	Discontinued
0.7391	Intermediate Similarity	NPD2799	Discontinued
0.7391	Intermediate Similarity	NPD7033	Discontinued
0.7391	Intermediate Similarity	NPD4308	Phase 3
0.7386	Intermediate Similarity	NPD1608	Approved
0.7365	Intermediate Similarity	NPD6273	Approved
0.7355	Intermediate Similarity	NPD2797	Approved
0.7355	Intermediate Similarity	NPD1203	Approved
0.7351	Intermediate Similarity	NPD9268	Approved
0.7342	Intermediate Similarity	NPD3268	Approved
0.7342	Intermediate Similarity	NPD2313	Discontinued
0.7341	Intermediate Similarity	NPD6971	Discontinued
0.7333	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7783	Phase 2
0.733	Intermediate Similarity	NPD7435	Discontinued
0.733	Intermediate Similarity	NPD7680	Approved
0.7329	Intermediate Similarity	NPD7097	Phase 1
0.7326	Intermediate Similarity	NPD4288	Approved
0.732	Intermediate Similarity	NPD422	Phase 1
0.732	Intermediate Similarity	NPD1610	Phase 2
0.7317	Intermediate Similarity	NPD1243	Approved
0.7317	Intermediate Similarity	NPD2800	Approved
0.7312	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7177	Discontinued
0.7302	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD2344	Approved
0.729	Intermediate Similarity	NPD3225	Approved
0.7289	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD9545	Approved
0.7284	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4110	Phase 3
0.7273	Intermediate Similarity	NPD7003	Approved
0.7273	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5711	Approved
0.7273	Intermediate Similarity	NPD5710	Approved
0.7273	Intermediate Similarity	NPD8166	Discontinued
0.7268	Intermediate Similarity	NPD7585	Approved
0.7263	Intermediate Similarity	NPD6779	Approved
0.7263	Intermediate Similarity	NPD6781	Approved
0.7263	Intermediate Similarity	NPD6777	Approved
0.7263	Intermediate Similarity	NPD6778	Approved
0.7263	Intermediate Similarity	NPD6776	Approved
0.7263	Intermediate Similarity	NPD6780	Approved
0.7263	Intermediate Similarity	NPD6782	Approved
0.725	Intermediate Similarity	NPD4060	Phase 1
0.7246	Intermediate Similarity	NPD7390	Discontinued
0.7235	Intermediate Similarity	NPD3455	Phase 2
0.7216	Intermediate Similarity	NPD7583	Approved
0.7213	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD17	Approved
0.7186	Intermediate Similarity	NPD7440	Discontinued
0.7178	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD1548	Phase 1
0.717	Intermediate Similarity	NPD7095	Approved
0.7161	Intermediate Similarity	NPD9717	Approved
0.7152	Intermediate Similarity	NPD3018	Phase 2
0.7152	Intermediate Similarity	NPD2861	Phase 2
0.7151	Intermediate Similarity	NPD4287	Approved
0.7143	Intermediate Similarity	NPD4307	Phase 2

Structure

NPC53889 OpenBabel07101718242D 33 36 0 0 1 0 0 0 0 0999 V2000 -7.7942 0.5000 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 0.0000 3.0000 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 -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 -0.0000 -3.0000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 3.5000 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 -1.7321 3.0000 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 -0.0000 -1.0000 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 0.0000 0.0000 C 0 0 2 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 0.5000 0.0000 C 0 0 2 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 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 -1.7321 -3.0000 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 -5.1962 3.0000 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 -3.4641 -1.0000 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 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 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 4 10 2 0 0 0 0 4 16 1 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 19 2 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 18 2 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 21 2 0 0 0 0 17 28 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 1 0 0 0 21 29 1 0 0 0 0 22 10 1 1 0 0 0 22 32 1 0 0 0 0 23 30 2 0 0 0 0 23 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	467296
ChEMBL	CHEMBL158521
ZINC

Physicochemical Properties

Molecular Weight:	456.11
ALogP:	-3.0972
MLogP:	2.89
XLogP:	1.318
# Rotatable Bonds:	12
Polar Surface Area:	166.14
# H-Bond Aceptor:	2
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	33

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