iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1191

Identifiers

  • Canonical SMILES: 
    Cc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
  • IUPAC name: 
    3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
  • InChi: 
    InChI=1S/C21H18Cl2FNO3S/c1-14-3-2-4-16(9-14)13-25(12-15-5-7-18(24)8-6-15)29(27,28)20-11-17(22)10-19(23)21(20)26/h2-11,26H,12-13H2,1H3
  • InChiKey: 
    DYFGSTMZEIBNOO-UHFFFAOYSA-N

External links


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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. 266

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 453.04 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 6.04
TPSA 57.61
RB 5
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 266 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.14
WO2009152082 266 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.77
Ta Structure Name Drugbank ID
0.6602 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4914 Saccharin DB12418
0.4828 Sulfabenzamide DB09355
0.4821 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4661 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4661 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4610 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4569 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4538 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4533 Evatanepag DB12022
0.4516 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4492 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.4472 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.4436 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610
0.4429 AL5927 DB03526