iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 494

Identifiers

  • Canonical SMILES: 
    Clc1ccc(cc1)[C@@H]1[C@H](c2ccc(Cl)cc2)n2c(ccc(C(=O)N3CCOCC3)c2=O)N1S(=O)(=O)c1cccc(c1)C#N
  • IUPAC name: 
    3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
  • InChi: 
    InChI=1S/C31H24Cl2N4O5S/c32-23-8-4-21(5-9-23)28-29(22-6-10-24(33)11-7-22)37(43(40,41)25-3-1-2-20(18-25)19-34)27-13-12-26(31(39)36(27)28)30(38)35-14-16-42-17-15-35/h1-13,18,28-29H,14-17H2/t28-,29+/m0/s1
  • InChiKey: 
    DPVKOMKTVZGKLU-URLMMPGGSA-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. 91

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 634.08 g/mol
HBA 9
HBD 0
HBA + HBD 9
AlogP 4.86
TPSA 111.02
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 91 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.80
Ta Structure Name Drugbank ID
0.4718 Elismetrep DB15287
0.4300 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4204 BMS-214662 DB12234
0.4084 Omidenepag isopropyl DB15071
0.4017 Relcovaptan DB13929
0.4007 WAY-151693 DB02071
0.4000 Nelivaptan DB12643
0.3994 VX-659 DB15177
0.3993 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3986 Velusetrag DB12702
0.3938 Elexacaftor DB15444
0.3935 Ubrogepant DB15328
0.3899 Venetoclax DB11581
0.3871 GLPG-0187 DB12297
0.3866 Navitoclax DB12340