iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 866

Identifiers

  • Canonical SMILES: 
    OC(=O)c1cccc(c1)S(=O)(=O)N1[C@@H]([C@H](c2ccc(Cl)cc2)n2c1cccc2=O)c1ccc(Cl)cc1
  • IUPAC name: 
    3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoic acid
  • InChi: 
    InChI=1S/C26H18Cl2N2O5S/c27-19-11-7-16(8-12-19)24-25(17-9-13-20(28)14-10-17)30(22-5-2-6-23(31)29(22)24)36(34,35)21-4-1-3-18(15-21)26(32)33/h1-15,24-25H,(H,32,33)/t24-,25+/m0/s1
  • InChiKey: 
    GKOOCADGJMOSAG-LOSJGSFVSA-N

External links


25050420

External search

Bibliography (1)

Publication Name
Dominique Romyr, Robert Alan Goodnow, Qi Qiao, Binh Thanh Vu, F. Hoffmann-La Roche Ag. . Diphenyl-dihydro-imidazopyridinones None. 82

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.11 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 540.03 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 5.65
TPSA 94.99
RB 4
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2008125487 82 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.11
Ta Structure Name Drugbank ID
0.5019 Elismetrep DB15287
0.4784 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4603 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4252 (S)-Indapamide DB07467
0.4252 Indapamide DB00808
0.4131 BMS-214662 DB12234
0.4068 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE DB07568
0.4031 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.3944 Omidenepag isopropyl DB15071
0.3932 Relcovaptan DB13929
0.3931 Venetoclax DB11581
0.3911 Tianeptine DB09289
0.3887 Anatibant DB05038
0.3863 VX-659 DB15177
0.3840 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449