iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 868

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(cc1)S(=O)(=O)NCc1cccc(CN(Cc2ccc(cc2)-c2ccccc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
  • InChi: 
    InChI=1S/C34H28Cl2N2O7S2/c35-29-18-31(36)33(39)32(19-29)47(44,45)38(21-23-9-11-27(12-10-23)26-7-2-1-3-8-26)22-25-6-4-5-24(17-25)20-37-46(42,43)30-15-13-28(14-16-30)34(40)41/h1-19,37,39H,20-22H2,(H,40,41)
  • InChiKey: 
    AWZMUMQGJNSDGL-UHFFFAOYSA-N

External links


66616574

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. 49

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.69 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 710.07 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 7.24
TPSA 141.08
RB 10
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 49 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.46
WO2009152082 49 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.69
Ta Structure Name Drugbank ID
0.5574 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5541 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5155 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.5079 Probenecid DB01032
0.4922 Sulfabenzamide DB09355
0.4884 Saccharin DB12418
0.4749 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID DB07999
0.4628 N-Benzyl-4-Sulfamoyl-Benzamide DB01748
0.4540 Evatanepag DB12022
0.4489 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4471 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB04588
0.4462 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4453 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4429 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID DB06862
0.4394 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844