iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1595

Identifiers

  • Canonical SMILES: 
    CC(C)NC(=O)c1cc(Cl)c(O)c(c1)S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(c1)-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C30H27Cl2FN2O4S/c1-19(2)34-30(37)24-15-27(32)29(36)28(16-24)40(38,39)35(17-20-6-12-26(33)13-7-20)18-21-4-3-5-23(14-21)22-8-10-25(31)11-9-22/h3-16,19,36H,17-18H2,1-2H3,(H,34,37)
  • InChiKey: 
    HFTQHRHBHHIBSA-UHFFFAOYSA-N

External links


66616596

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. 211

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.32 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 600.11 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 7.02
TPSA 86.71
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 211 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.32
WO2009152082 211 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.28
Ta Structure Name Drugbank ID
0.5176 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5111 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4753 Clorexolone DB13617
0.4724 Xipamide DB13803
0.4624 ABT-639 DB15055
0.4539 Sulfabenzamide DB09355
0.4526 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4507 Saccharin DB12418
0.4406 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4406 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4404 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4356 Clopamide DB13792
0.4333 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4326 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4309 Fenquizone DB13708