iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 670

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(c1)C(=O)N(Cc1ccc(F)cc1)Cc1cc(Cl)cc(Cl)c1
  • IUPAC name: 
    3-[[(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(18-22-4-8-30(40)9-5-22)35(45)26-3-1-2-24(12-26)21-43(20-23-6-10-31(41)11-7-23)48(46,47)33-17-29(38)16-32(39)34(33)44/h1-17,44H,18-21H2
  • InChiKey: 
    UPMXAUWQEDKBBP-UHFFFAOYSA-N

External links


58531383

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. 95

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.15 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 95 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.92
WO2009152082 95 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.15
Ta Structure Name Drugbank ID
0.5862 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5299 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.5246 Saccharin DB12418
0.5164 Sulfabenzamide DB09355
0.5122 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.5122 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.5063 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5063 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.5041 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.5000 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4959 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.4922 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.4884 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610
0.4841 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide DB03039
0.4841 N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE DB07742