iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1079

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)[n+]1[O-]
  • IUPAC name: 
    3,5-dichloro-N-[[6-[[(3,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-1-oxidopyridin-1-ium-2-yl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
  • InChi: 
    InChI=1S/C33H25Cl4F2N3O6S2/c34-23-12-24(35)14-30(13-23)49(45,46)40(17-21-4-8-26(38)9-5-21)19-28-2-1-3-29(42(28)44)20-41(18-22-6-10-27(39)11-7-22)50(47,48)32-16-25(36)15-31(37)33(32)43/h1-16,43H,17-20H2
  • InChiKey: 
    NWRBQVUBOTZGSE-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. 92

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.34 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 800.99 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 7.77
TPSA 120.45
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 92 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.34
WO2009152082 92 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.22
Ta Structure Name Drugbank ID
0.4595 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4389 Omidenepag isopropyl DB15071
0.4372 Evatanepag DB12022
0.4114 PBT-1033 DB05565
0.4039 CGS-27023 DB07556
0.4030 Taprenepag DB12623
0.4000 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide DB08211
0.4000 Sulfabenzamide DB09355
0.3990 LY-295501 DB12574
0.3945 Avagacestat DB11893
0.3897 Fenquizone DB13708
0.3897 WAY-151693 DB02071
0.3869 Elubrixin DB12135
0.3846 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3839 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE DB07568