iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 281

Identifiers

  • Canonical SMILES: 
    CC(C)CN(Cc1cc(Cl)cc(CN(CC(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1cccc(c1)S(=O)(=O)C(F)(F)F
  • IUPAC name: 
    N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)-3-(trifluoromethylsulfonyl)benzamide
  • InChi: 
    InChI=1S/C30H32Cl3F3N2O6S2/c1-18(2)14-37(29(40)22-6-5-7-25(11-22)45(41,42)30(34,35)36)16-20-8-21(10-23(31)9-20)17-38(15-19(3)4)46(43,44)27-13-24(32)12-26(33)28(27)39/h5-13,18-19,39H,14-17H2,1-4H3
  • InChiKey: 
    CZGXXZXSMNQLKU-UHFFFAOYSA-N

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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. 73

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.50 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 742.07 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 8.72
TPSA 112.06
RB 12
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 73 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.50
WO2009152082 73 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.42
Ta Structure Name Drugbank ID
0.5233 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4857 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4817 Clorexolone DB13617
0.4611 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4520 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide DB08429
0.4486 Glyburide DB01016
0.4483 Saccharin DB12418
0.4475 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4428 Repinotan DB06506
0.4414 Sulfabenzamide DB09355
0.4386 Sulpiride DB00391
0.4353 Xipamide DB13803
0.4352 CGS-27023 DB07556
0.4318 Sultopride DB13273
0.4312 Tiapride DB13025