iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 309

Identifiers

  • Canonical SMILES: 
    CN(C)c1ccc(CNC(=O)c2ccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2)cc1
  • IUPAC name: 
    4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide
  • InChi: 
    InChI=1S/C30H28Cl2FN3O4S/c1-35(2)26-13-7-20(8-14-26)17-34-30(38)23-9-3-21(4-10-23)18-36(19-22-5-11-25(33)12-6-22)41(39,40)28-16-24(31)15-27(32)29(28)37/h3-16,37H,17-19H2,1-2H3,(H,34,38)
  • InChiKey: 
    LYPWDZVSBIMIRW-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. 150

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.36 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 615.12 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 6.02
TPSA 89.95
RB 9
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 150 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.36
WO2009152082 150 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.34
Ta Structure Name Drugbank ID
0.5574 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5528 Sulfabenzamide DB09355
0.5155 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5041 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.5000 Saccharin DB12418
0.4884 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4884 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4803 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4769 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4729 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.4720 Evatanepag DB12022
0.4702 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.4675 Xipamide DB13803
0.4667 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610
0.4621 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide DB03039