iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 981

Identifiers

  • Canonical SMILES: 
    CCCCc1ccc(cc1)-c1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
  • IUPAC name: 
    N-[[3-(4-butylphenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
  • InChi: 
    InChI=1S/C30H28Cl2FNO3S/c1-2-3-5-21-8-12-24(13-9-21)25-7-4-6-23(16-25)20-34(19-22-10-14-27(33)15-11-22)38(36,37)29-18-26(31)17-28(32)30(29)35/h4,6-18,35H,2-3,5,19-20H2,1H3
  • InChiKey: 
    GFRMLPMTFKEXSC-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. 256

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 571.12 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 9.02
TPSA 57.61
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 256 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.89
WO2009152082 256 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.67
Ta Structure Name Drugbank ID
0.5484 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4686 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4573 Evatanepag DB12022
0.4421 Repinotan DB06506
0.4386 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4286 Avagacestat DB11893
0.4204 N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE DB08270
0.4191 Sulfabenzamide DB09355
0.4176 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.4161 Saccharin DB12418
0.4157 Glyburide DB01016
0.4129 Vidupiprant DB12272
0.4128 PF-00610355 DB11871
0.4099 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.4060 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429