iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 324

Identifiers

  • Canonical SMILES: 
    CN(CCc1ccccc1)C(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
  • IUPAC name: 
    4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-methyl-N-(2-phenylethyl)benzamide
  • InChi: 
    InChI=1S/C30H27Cl2FN2O4S/c1-34(16-15-21-5-3-2-4-6-21)30(37)24-11-7-22(8-12-24)19-35(20-23-9-13-26(33)14-10-23)40(38,39)28-18-25(31)17-27(32)29(28)36/h2-14,17-18,36H,15-16,19-20H2,1H3
  • InChiKey: 
    QNWHKOVECVLONG-UHFFFAOYSA-N

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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. 137

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 600.11 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.83
TPSA 77.92
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 137 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.60
WO2009152082 137 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.32
Ta Structure Name Drugbank ID
0.5488 Glyburide DB01016
0.5404 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5397 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5000 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4848 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4848 Saccharin DB12418
0.4848 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4807 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4800 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4785 Evatanepag DB12022
0.4773 Sulfabenzamide DB09355
0.4769 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4737 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4697 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.4681 Repinotan DB06506