iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1444

Identifiers

  • Canonical SMILES: 
    NS(=O)(=O)c1ccc(CNC(=O)c2ccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2)cc1
  • IUPAC name: 
    4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide
  • InChi: 
    InChI=1S/C28H24Cl2FN3O6S2/c29-22-13-25(30)27(35)26(14-22)42(39,40)34(17-20-3-9-23(31)10-4-20)16-19-1-7-21(8-2-19)28(36)33-15-18-5-11-24(12-6-18)41(32,37)38/h1-14,35H,15-17H2,(H,33,36)(H2,32,37,38)
  • InChiKey: 
    MGJKYXSGFHRDCT-UHFFFAOYSA-N

External links


58531443

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. 147

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.02 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 651.05 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 4.93
TPSA 146.87
RB 9
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 147 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.02
WO2009152082 147 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.76
Ta Structure Name Drugbank ID
0.5913 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5893 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.5678 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.5678 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.5603 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.5546 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.5508 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.5447 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.5403 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610
0.5390 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5372 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide DB03039
0.5372 N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE DB07742
0.5289 Saccharin DB12418
0.5207 Sulfabenzamide DB09355
0.5179 N-Benzyl-4-Sulfamoyl-Benzamide DB01748