iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 470

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(=O)NCc1ccccc1
  • InChi: 
    InChI=1S/C35H27ClF4N2O5S/c36-31-18-26(34(44)41-20-23-4-2-1-3-5-23)19-32(33(31)43)48(45,46)42(21-24-6-12-28(37)13-7-24)22-25-8-14-29(15-9-25)47-30-16-10-27(11-17-30)35(38,39)40/h1-19,43H,20-22H2,(H,41,44)
  • InChiKey: 
    YJTHLPDZMKYUGL-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. 219

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 698.13 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 8.10
TPSA 95.94
RB 11
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 219 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.77
WO2009152082 219 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.40
Ta Structure Name Drugbank ID
0.5029 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4928 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4695 Clorexolone DB13617
0.4680 Vidupiprant DB12272
0.4615 Glyburide DB01016
0.4574 ABT-639 DB15055
0.4524 Sulpiride DB00391
0.4460 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4444 Saccharin DB12418
0.4405 Xipamide DB13803
0.4375 Sulfabenzamide DB09355
0.4345 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4345 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4294 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid DB07429
0.4294 Evatanepag DB12022