iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1027

Identifiers

  • Canonical SMILES: 
    CC(C)N(Cc1ccccc1)C(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
  • IUPAC name: 
    N-benzyl-4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propan-2-ylbenzamide
  • InChi: 
    InChI=1S/C31H29Cl2FN2O4S/c1-21(2)36(20-22-6-4-3-5-7-22)31(38)25-12-8-23(9-13-25)18-35(19-24-10-14-27(34)15-11-24)41(39,40)29-17-26(32)16-28(33)30(29)37/h3-17,21,37H,18-20H2,1-2H3
  • InChiKey: 
    XFWNQOJWOCJYPU-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. 107

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.32 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 614.12 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 7.32
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 107 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.32
WO2009152082 107 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.28
Ta Structure Name Drugbank ID
0.6071 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5497 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5487 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.5424 Saccharin DB12418
0.5339 Sulfabenzamide DB09355
0.5294 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.5294 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.5214 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.5167 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.5126 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.5081 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.5040 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610
0.5000 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide DB03039
0.5000 N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE DB07742
0.4810 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000