iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1416

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@@H](N1C(=O)N(C)c1ccccn1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(F)(F)F
  • IUPAC name: 
    4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-methyl-N-pyridin-2-yl-4,5-dihydroimidazole-1-carboxamide
  • InChi: 
    InChI=1S/C31H25Cl2F3N4O2/c1-3-42-25-18-21(31(34,35)36)11-16-24(25)29-38-27(19-7-12-22(32)13-8-19)28(20-9-14-23(33)15-10-20)40(29)30(41)39(2)26-6-4-5-17-37-26/h4-18,27-28H,3H2,1-2H3/t27-,28-/m0/s1
  • InChiKey: 
    UNKGINWJIXGLGX-NSOVKSMOSA-N

External links


168317974
9961525

External search

Bibliography (1)

Publication Name
Gregory Jay Haley, Norman Kong, Emily Aijun Liu, Klaus B. Simonsen, Binh Thanh Vu, Stephen Evan Webber, F. Hoffmann-La Roche Ag. . Cis-2,4,5-triaryl-imidazolines None. 36

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.37 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 612.13 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 8.10
TPSA 58.03
RB 7
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
WO2005003097 36 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.37
Ta Structure Name Drugbank ID
0.7348 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7250 RO-5045337 DB14793
0.6570 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4073 PCO-371 DB14946
0.3923 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA DB07451
0.3783 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA DB08212
0.3768 Metralindole DB09306
0.3750 Copanlisib DB12483
0.3688 Olcegepant DB04869
0.3688 Tarazepide DB06435
0.3686 ONO-2952 DB14802
0.3667 Imazaquin DB04582
0.3618 PRI-724 DB15034
0.3594 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.3589 N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide DB06995