iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 784

Identifiers

  • Canonical SMILES:
    CCCCNC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
  • IUPAC name:
    N-butyl-4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]benzamide
  • InChi:
    InChI=1S/C25H25Cl2FN2O4S/c1-2-3-12-29-25(32)19-8-4-17(5-9-19)15-30(16-18-6-10-21(28)11-7-18)35(33,34)23-14-20(26)13-22(27)24(23)31/h4-11,13-14,31H,2-3,12,15-16H2,1H3,(H,29,32)
  • InChiKey:
    HNEBIBZMIHAQOP-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. 138

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.09 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 538.09 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.92
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 138 BCL2
P10415

Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.09
WO2009152082 138 MCL1
Q07820

Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.75
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