iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 180

Identifiers

  • Canonical SMILES: 
    CC(C)CCNC(=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-(3-methylbutyl)benzamide
  • InChi: 
    InChI=1S/C26H27Cl2FN2O4S/c1-17(2)11-12-30-26(33)20-7-3-18(4-8-20)15-31(16-19-5-9-22(29)10-6-19)36(34,35)24-14-21(27)13-23(28)25(24)32/h3-10,13-14,17,32H,11-12,15-16H2,1-2H3,(H,30,33)
  • InChiKey: 
    ZNGZMFHBDCXQFN-UHFFFAOYSA-N

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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. 135

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.31 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 552.11 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.21
TPSA 86.71
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 135 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.21
WO2009152082 135 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.31
Ta Structure Name Drugbank ID
0.5677 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5620 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5207 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.5203 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide DB03697
0.5091 Glyburide DB01016
0.5039 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.5039 Saccharin DB12418
0.5039 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.5000 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide DB04002
0.4961 Sulfabenzamide DB09355
0.4960 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4942 ABT-639 DB15055
0.4937 Sp-722 DB04503
0.4922 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4892 Avagacestat DB11893