iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1294

Identifiers

  • Canonical SMILES: 
    COc1c(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cccc1-c1ccc(Cl)cc1
  • IUPAC name: 
    3,5-dichloro-N-[[3-(4-chlorophenyl)-2-methoxyphenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
  • InChi: 
    InChI=1S/C27H21Cl3FNO4S/c1-36-27-19(3-2-4-23(27)18-7-9-20(28)10-8-18)16-32(15-17-5-11-22(31)12-6-17)37(34,35)25-14-21(29)13-24(30)26(25)33/h2-14,33H,15-16H2,1H3
  • InChiKey: 
    KYBBQEDQJFYYFB-UHFFFAOYSA-N

External links


44595537

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. 240

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 579.02 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 7.62
TPSA 66.84
RB 7
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 240 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.92
WO2009152082 240 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.33
Ta Structure Name Drugbank ID
0.5267 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4365 Glyburide DB01016
0.4278 Evatanepag DB12022
0.4085 AL5927 DB03526
0.3989 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB04588
0.3960 Repinotan DB06506
0.3958 Sulfabenzamide DB09355
0.3956 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3938 CGS-27023 DB07556
0.3931 Saccharin DB12418
0.3913 Avagacestat DB11893
0.3874 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.3839 Vidupiprant DB12272
0.3830 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.3816 UK-390957 DB11719