iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 391

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(SC(F)(F)F)c1
  • IUPAC name: 
    N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)-3-(trifluoromethylsulfanyl)benzamide
  • InChi: 
    InChI=1S/C30H32Cl3F3N2O4S2/c1-18(2)14-37(29(40)22-6-5-7-25(11-22)43-30(34,35)36)16-20-8-21(10-23(31)9-20)17-38(15-19(3)4)44(41,42)27-13-24(32)12-26(33)28(27)39/h5-13,18-19,39H,14-17H2,1-4H3
  • InChiKey: 
    GGUWZIYWMOVFAO-UHFFFAOYSA-N

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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. 72

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.46 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 710.08 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 9.74
TPSA 77.92
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 72 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.46
WO2009152082 72 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.94
Ta Structure Name Drugbank ID
0.5176 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5000 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4663 Clorexolone DB13617
0.4610 Saccharin DB12418
0.4586 Glyburide DB01016
0.4576 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4539 Sulfabenzamide DB09355
0.4518 Repinotan DB06506
0.4479 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4375 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide DB08429
0.4368 CGS-27023 DB07556
0.4343 Sp-722 DB04503
0.4266 Probenecid DB01032
0.4244 Avagacestat DB11893
0.4235 Sulpiride DB00391