iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1061

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(Cl)cc1)Cc1cccc(n1)-c1ccc(Cl)cc1
  • IUPAC name: 
    3,5-dichloro-N-[(4-chlorophenyl)methyl]-N-[[6-(4-chlorophenyl)pyridin-2-yl]methyl]-2-hydroxybenzenesulfonamide
  • InChi: 
    InChI=1S/C25H18Cl4N2O3S/c26-18-8-4-16(5-9-18)14-31(35(33,34)24-13-20(28)12-22(29)25(24)32)15-21-2-1-3-23(30-21)17-6-10-19(27)11-7-17/h1-13,32H,14-15H2
  • InChiKey: 
    JIZFLSKRZGYCEX-UHFFFAOYSA-N

External links


58531608

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. 274

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.28 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 565.98 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 7.36
TPSA 70.50
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 274 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.28
WO2009152082 274 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.80
Ta Structure Name Drugbank ID
0.4861 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4429 Omidenepag isopropyl DB15071
0.4420 Evatanepag DB12022
0.4172 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.4167 PBT-1033 DB05565
0.4145 Sulfabenzamide DB09355
0.4144 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone DB06992
0.4136 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB04588
0.4084 Vismodegib DB08828
0.4010 Delanzomib DB11956
0.3941 CGS-27023 DB07556
0.3938 Fenquizone DB13708
0.3930 Taprenepag DB12623
0.3917 Avagacestat DB11893
0.3900 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide DB08211