iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 12

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
  • IUPAC name: 
    3,5-dichloro-N-[[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
  • InChi: 
    InChI=1S/C34H26Cl4F2N2O6S2/c35-25-13-29(37)33(43)31(15-25)49(45,46)41(19-23-5-9-27(39)10-6-23)17-21-1-2-22(4-3-21)18-42(20-24-7-11-28(40)12-8-24)50(47,48)32-16-26(36)14-30(38)34(32)44/h1-16,43-44H,17-20H2
  • InChiKey: 
    UTRDJZHGWZOLRH-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. 96

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 800.00 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 9.07
TPSA 115.22
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 96 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.96
WO2009152082 96 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.00
Ta Structure Name Drugbank ID
0.6667 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4956 Saccharin DB12418
0.4870 Sulfabenzamide DB09355
0.4865 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4834 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4762 Evatanepag DB12022
0.4701 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4701 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4609 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4576 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4530 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.4508 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.4494 Avagacestat DB11893
0.4472 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610
0.4417 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide DB03039