iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 498

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(cc1)C(=O)N(Cc1ccc(F)cc1)Cc1cc(Cl)cc(Cl)c1
  • IUPAC name: 
    4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]benzamide
  • InChi: 
    InChI=1S/C35H26Cl4F2N2O4S/c36-27-13-25(14-28(37)15-27)19-42(18-22-3-9-30(40)10-4-22)35(45)26-7-1-23(2-8-26)20-43(21-24-5-11-31(41)12-6-24)48(46,47)33-17-29(38)16-32(39)34(33)44/h1-17,44H,18-21H2
  • InChiKey: 
    KUFRCLRVAYJMCG-UHFFFAOYSA-N

External links


58531411
CHEMBL2031010

External search

Bibliography (1)

Publication Name
Kyoung S. Kim, Robert M. Borzilleri, Zhen-Wei Cai, Kap-Sun Yeung, Bristol-Myers Squibb Company. . Hydroxyphenylsulfonamides as antiapoptotic bcl inhibitors None. 106

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 748.03 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 9.62
TPSA 77.92
RB 10
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009152082 106 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.40
WO2009152082 106 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.40
Ta Structure Name Drugbank ID
0.6018 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5439 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.5378 Saccharin DB12418
0.5360 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5294 Sulfabenzamide DB09355
0.5250 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.5250 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.5170 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.5124 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.5083 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.5040 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.5000 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610
0.4959 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide DB03039
0.4959 N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE DB07742
0.4780 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000