iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 694

Identifiers

  • Canonical SMILES: 
    OCC(CO)NCc1ccc(cc1)C(=O)NCc1cccc(CN(Cc2ccc(cc2)-c2ccccc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
  • InChi: 
    InChI=1S/C38H37Cl2N3O6S/c39-33-18-35(40)37(46)36(19-33)50(48,49)43(22-27-11-13-31(14-12-27)30-7-2-1-3-8-30)23-29-6-4-5-28(17-29)21-42-38(47)32-15-9-26(10-16-32)20-41-34(24-44)25-45/h1-19,34,41,44-46H,20-25H2,(H,42,47)
  • InChiKey: 
    SGIGHAHEKUKVMI-UHFFFAOYSA-N

External links


66616554

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. 39

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 733.18 g/mol
HBA 9
HBD 5
HBA + HBD 14
AlogP 5.11
TPSA 139.20
RB 14
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 39 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.82
WO2009152082 39 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.68
Ta Structure Name Drugbank ID
0.5528 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5312 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5217 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.5000 Sulfabenzamide DB09355
0.4961 Saccharin DB12418
0.4722 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID DB07999
0.4663 Sivelestat DB12863
0.4629 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4521 Repinotan DB06506
0.4512 Sp-722 DB04503
0.4512 Evatanepag DB12022
0.4412 Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide DB02535
0.4355 N-Benzyl-4-Sulfamoyl-Benzamide DB01748
0.4278 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB04588
0.4222 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE DB08487