iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 557

Identifiers

  • Canonical SMILES: 
    CS(=O)(=O)c1cccc(CN(Cc2cc(CNC(=O)c3cccc(Oc4ccccc4)c3)cc(Oc3ccc(F)cc3)c2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
  • InChi: 
    InChI=1S/C41H33Cl2FN2O8S2/c1-55(49,50)37-12-5-7-27(20-37)25-46(56(51,52)39-23-31(42)22-38(43)40(39)47)26-29-17-28(18-36(19-29)54-34-15-13-32(44)14-16-34)24-45-41(48)30-8-6-11-35(21-30)53-33-9-3-2-4-10-33/h2-23,47H,24-26H2,1H3,(H,45,48)
  • InChiKey: 
    XBFCJSBMKYKOJY-UHFFFAOYSA-N

External links


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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. 77

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.88 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 834.10 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 8.16
TPSA 139.31
RB 13
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 77 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.88
WO2009152082 77 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.71
Ta Structure Name Drugbank ID
0.4773 Evatanepag DB12022
0.4690 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4670 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4575 UK-390957 DB11719
0.4524 Vidupiprant DB12272
0.4381 Taprenepag DB12623
0.4368 Glyburide DB01016
0.4356 Tiapride DB13025
0.4279 Zafirlukast DB00549
0.4238 Saccharin DB12418
0.4229 Xipamide DB13803
0.4219 Veralipride DB13523
0.4213 Elsulfavirine DB14929
0.4181 Sulpiride DB00391
0.4172 Sulfabenzamide DB09355