iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 401

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(c1)-c1ccc(Cl)cc1
  • IUPAC name: 
    3,5-dichloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
  • InChi: 
    InChI=1S/C26H19Cl3FNO3S/c27-21-8-6-19(7-9-21)20-3-1-2-18(12-20)16-31(15-17-4-10-23(30)11-5-17)35(33,34)25-14-22(28)13-24(29)26(25)32/h1-14,32H,15-16H2
  • InChiKey: 
    NTKQCBAXLHSLAG-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. 232

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 549.01 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 7.77
TPSA 57.61
RB 6
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 232 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.05
WO2009152082 232 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.30
Ta Structure Name Drugbank ID
0.6161 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4560 Sulfabenzamide DB09355
0.4524 Saccharin DB12418
0.4426 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4329 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4297 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4297 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4250 Evatanepag DB12022
0.4242 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4233 Avagacestat DB11893
0.4220 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4206 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4186 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4141 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.4135 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549