iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1442

Identifiers

  • Canonical SMILES: 
    Oc1cc(cc(O)n1)C(=O)NCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
  • IUPAC name: 
    N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxamide
  • InChi: 
    InChI=1S/C27H22Cl2FN3O6S/c28-20-11-22(29)26(36)23(12-20)40(38,39)33(14-16-4-6-21(30)7-5-16)15-18-3-1-2-17(8-18)13-31-27(37)19-9-24(34)32-25(35)10-19/h1-12,36H,13-15H2,(H,31,37)(H2,32,34,35)
  • InChiKey: 
    IEAYMLULCYALCJ-UHFFFAOYSA-N

External links


44594963

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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 605.06 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 5.69
TPSA 140.06
RB 8
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 2 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.70
WO2009152082 2 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.70
Ta Structure Name Drugbank ID
0.5030 Evatanepag DB12022
0.4892 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4648 Sulfabenzamide DB09355
0.4521 Taprenepag DB12623
0.4500 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4450 CGS-27023 DB07556
0.4429 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4420 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4414 Saccharin DB12418
0.4350 WAY-151693 DB02071
0.4315 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4315 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4236 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4218 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4216 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB04588