iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1568

Identifiers

  • Canonical SMILES: 
    CS(=O)(=O)c1ccc(CN(Cc2cccc(CNS(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
  • InChi: 
    InChI=1S/C28H24Cl4N2O8S3/c1-43(37,38)22-7-5-17(6-8-22)15-34(45(41,42)26-13-21(30)11-24(32)28(26)36)16-19-4-2-3-18(9-19)14-33-44(39,40)25-12-20(29)10-23(31)27(25)35/h2-13,33,35-36H,14-16H2,1H3
  • InChiKey: 
    JAHXXYBXDOSNTN-UHFFFAOYSA-N

External links


66616620

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. 56

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.83 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 751.94 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 5.68
TPSA 158.15
RB 9
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 56 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.83
WO2009152082 56 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.73
Ta Structure Name Drugbank ID
0.6415 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4790 Saccharin DB12418
0.4706 Sulfabenzamide DB09355
0.4615 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4540 Evatanepag DB12022
0.4430 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4375 N-Benzyl-4-Sulfamoyl-Benzamide DB01748
0.4336 AL5927 DB03526
0.4215 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4202 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4154 UK-390957 DB11719
0.4146 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.4128 CGS-27023 DB07556
0.4110 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB04588
0.4091 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID DB07999