iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 653

Identifiers

  • Canonical SMILES: 
    Clc1ccc(cc1)[C@@H]1[C@H](c2ccc(Cl)cc2)n2c(cccc2=O)N1S(=O)(=O)c1ccsc1
  • IUPAC name: 
    (2R,3S)-2,3-bis(4-chlorophenyl)-1-thiophen-3-ylsulfonyl-2,3-dihydroimidazo[1,2-a]pyridin-5-one
  • InChi: 
    InChI=1S/C23H16Cl2N2O3S2/c24-17-8-4-15(5-9-17)22-23(16-6-10-18(25)11-7-16)27(20-2-1-3-21(28)26(20)22)32(29,30)19-12-13-31-14-19/h1-14,22-23H/t22-,23+/m0/s1
  • InChiKey: 
    LFNXLKSEAQYXDT-XZOQPEGZSA-N

External links


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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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 502.00 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.78
TPSA 57.69
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 10 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.15
Ta Structure Name Drugbank ID
0.4231 Elismetrep DB15287
0.4185 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3962 BMS-214662 DB12234
0.3824 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE DB07568
0.3630 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.3612 Relcovaptan DB13929
0.3610 AL7099A DB03221
0.3610 AL7089A DB02220
0.3574 TMC-310911 DB15623
0.3565 Nelivaptan DB12643
0.3487 Lornoxicam DB06725
0.3454 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.3453 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3444 Venetoclax DB11581
0.3439 Tianeptine DB09289