iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1243

Identifiers

  • Canonical SMILES: 
    CC(C)CN(Cc1cccc(CN(Cc2ccc(cc2)-c2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
  • InChi: 
    InChI=1S/C40H35Cl2FN4O6S/c1-24(2)20-46(40(51)30-12-15-34-35(17-30)45-39(50)38(49)44-34)21-26-4-3-5-27(16-26)23-47(54(52,53)36-19-31(41)18-33(42)37(36)48)22-25-6-8-28(9-7-25)29-10-13-32(43)14-11-29/h3-19,24,48H,20-23H2,1-2H3,(H,44,49)(H,45,50)
  • InChiKey: 
    ZDGCUWGHRIHVNS-UHFFFAOYSA-N

External links


66616502

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. 190

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 788.16 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 8.10
TPSA 136.12
RB 11
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 190 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.74
WO2009152082 190 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.26
Ta Structure Name Drugbank ID
0.4495 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4402 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE DB04608
0.4381 CGS-27023 DB07556
0.4356 GSK-364735 DB13119
0.4317 Vidupiprant DB12272
0.4286 Evatanepag DB12022
0.4231 N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide DB03596
0.4204 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.4182 Sulfabenzamide DB09355
0.4179 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID DB07265
0.4142 CX516 DB06247
0.4140 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione DB07257
0.4121 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4100 Zafirlukast DB00549
0.4099 WAY-151693 DB02071