iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1237

Identifiers

  • Canonical SMILES: 
    Oc1c(O)c(Cc2ccccc2)cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2)c1O
  • IUPAC name: 
    N-[4-(benzenesulfonyl)phenyl]-5-benzyl-2,3,4-trihydroxybenzamide
  • InChi: 
    InChI=1S/C26H21NO6S/c28-23-18(15-17-7-3-1-4-8-17)16-22(24(29)25(23)30)26(31)27-19-11-13-21(14-12-19)34(32,33)20-9-5-2-6-10-20/h1-14,16,28-30H,15H2,(H,27,31)
  • InChiKey: 
    CGSIJNKVBVZVLU-UHFFFAOYSA-N

External links


16090305
CHEMBL217223
17248918

External search

Bibliography (1)

Publication Name
Wang G, Nikolovska-Coleska Z, Yang CY, Wang R, Tang G, Guo J, Shangary S, Qiu S, Gao W, Yang D, Meagher J, Stuckey J, Krajewski K, Jiang S, Roller PP, Abaan HO, Tomita Y, Wang S. . Structure-based design of potent small-molecule inhibitors of anti-apoptotic Bcl-2 proteins. Journal of medicinal chemistry. 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.03 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 475.11 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 5.20
TPSA 123.93
RB 6
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17034116 4 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.03
Ta Structure Name Drugbank ID
0.5099 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide DB08133
0.5092 PRX-07034 DB05993
0.5000 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE DB07403
0.5000 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE DB07971
0.4933 Xipamide DB13803
0.4922 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476
0.4692 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide DB07695
0.4632 Onalespib DB06306
0.4620 IRX-5183 DB05653
0.4596 Ivacaftor DB08820
0.4596 Deutivacaftor DB15141
0.4580 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE DB07212
0.4514 Tiapride DB13025
0.4471 GSK-256066 DB12137
0.4354 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide DB07625