iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 621

Identifiers

  • Canonical SMILES: 
    Fc1ccc(cc1C#N)S(=O)(=O)N1[C@H]([C@@H](c2ccc(Cl)cc2)n2c1cccc2=O)c1ccc(Cl)cc1
  • IUPAC name: 
    5-[[(2R,3S)-2,3-bis(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]-2-fluorobenzonitrile
  • InChi: 
    InChI=1S/C26H16Cl2FN3O3S/c27-19-8-4-16(5-9-19)25-26(17-6-10-20(28)11-7-17)32(23-2-1-3-24(33)31(23)25)36(34,35)21-12-13-22(29)18(14-21)15-30/h1-14,25-26H/t25-,26+/m1/s1
  • InChiKey: 
    MBFAQFKAHAKPOL-FTJBHMTQSA-N

External links


67238069

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. 85

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 539.03 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 6.00
TPSA 81.48
RB 3
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 85 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.66
Ta Structure Name Drugbank ID
0.4433 Elismetrep DB15287
0.4398 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4097 BMS-214662 DB12234
0.3978 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE DB07568
0.3939 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.3903 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3735 Relcovaptan DB13929
0.3731 (S)-Indapamide DB07467
0.3731 Indapamide DB00808
0.3728 Tianeptine DB09289
0.3724 Nelivaptan DB12643
0.3720 Ramatroban DB13036
0.3686 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.3627 Omidenepag isopropyl DB15071
0.3620 Trelagliptin DB15323