iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1462

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O
  • IUPAC name: 
    N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
  • InChi: 
    InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
  • InChiKey: 
    PQAPVTKIEGUPRN-UHFFFAOYSA-N

External links


11455910
CHEMBL217354
9630758

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. 5

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 573.22 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 7.99
TPSA 123.93
RB 8
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17034116 5 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.54
17034116 5 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.59
17034116 5 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.95
Ta Structure Name Drugbank ID
0.4719 PRX-07034 DB05993
0.4662 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE DB07971
0.4611 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE DB07403
0.4611 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide DB08133
0.4546 Xipamide DB13803
0.4536 IRX-5183 DB05653
0.4509 Ivacaftor DB08820
0.4509 Deutivacaftor DB15141
0.4476 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476
0.4245 Emodin DB07715
0.4238 Onalespib DB06306
0.4178 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE DB07212
0.4178 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide DB07695
0.4162 GSK-256066 DB12137
0.4109 Tariquidar DB06240