iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 509

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(cc1)C(=O)N1CCCCC1
  • IUPAC name: 
    3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
  • InChi: 
    InChI=1S/C26H25Cl2FN2O4S/c27-21-14-23(28)25(32)24(15-21)36(34,35)31(17-19-6-10-22(29)11-7-19)16-18-4-8-20(9-5-18)26(33)30-12-2-1-3-13-30/h4-11,14-15,32H,1-3,12-13,16-17H2
  • InChiKey: 
    NJCCLEHEQAKZSF-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. 130

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.08 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 550.09 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.67
TPSA 77.92
RB 6
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 130 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.08
WO2009152082 130 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.69
Ta Structure Name Drugbank ID
0.5633 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5440 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5241 Glyburide DB01016
0.5108 Avagacestat DB11893
0.5087 ABT-639 DB15055
0.5040 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.5039 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide DB03697
0.5027 Repinotan DB06506
0.5000 Sp-722 DB04503
0.5000 Clorexolone DB13617
0.4886 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4886 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4886 Saccharin DB12418
0.4886 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4848 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide DB04002