iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 925

Identifiers

  • Canonical SMILES: 
    COC(=O)c1cc(Cl)cc(c1O)S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(c1)-c1ccc(Cl)cc1
  • IUPAC name: 
    methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate
  • InChi: 
    InChI=1S/C28H22Cl2FNO5S/c1-37-28(34)25-14-23(30)15-26(27(25)33)38(35,36)32(16-18-5-11-24(31)12-6-18)17-19-3-2-4-21(13-19)20-7-9-22(29)10-8-20/h2-15,33H,16-17H2,1H3
  • InChiKey: 
    FEHCCBFTAICJPK-UHFFFAOYSA-N

External links


58531512

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. 226

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 573.06 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 7.82
TPSA 83.91
RB 8
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 226 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.43
WO2009152082 226 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.64
Ta Structure Name Drugbank ID
0.5647 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5034 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862
0.4825 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4456 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4372 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID DB07999
0.4300 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4286 ABT-639 DB15055
0.4253 Xipamide DB13803
0.4200 Sulfabenzamide DB09355
0.4172 Saccharin DB12418
0.4158 Furosemide DB00695
0.4153 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid DB07429
0.4082 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4078 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide DB08046
0.4078 Chlorthalidone DB00310