iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 506

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CCS(C)(=O)=O)CC1)c1ccc(F)cc1)c1ccc(F)cc1)C(C)(C)C
  • IUPAC name: 
    [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-fluorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
  • InChi: 
    InChI=1S/C35H42F2N4O4S/c1-6-45-30-23-26(35(2,3)4)11-16-29(30)33-38-31(24-7-12-27(36)13-8-24)32(25-9-14-28(37)15-10-25)41(33)34(42)40-19-17-39(18-20-40)21-22-46(5,43)44/h7-16,23,31-32H,6,17-22H2,1-5H3/t31-,32+/m0/s1
  • InChiKey: 
    SRKPETVUVPUDNN-AJQTZOPKSA-N

External links


11556634
9731412

External search

Bibliography (1)

Publication Name
Nader Fotouhi, Gregory Jay Haley, Klaus B. Simonsen, Binh Thanh Vu, Stephen Evan Webber, F.Hoffmann-La Roche Ag. . Novel cis-imidazolines None. 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 652.29 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 5.34
TPSA 82.52
RB 9
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
WO2005110996 26 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.22
Ta Structure Name Drugbank ID
0.8411 RO-5045337 DB14793
0.7793 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7639 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3822 PCO-371 DB14946
0.3802 Sorbinil DB02712
0.3725 Copanlisib DB12483
0.3721 Vestipitant DB11949
0.3624 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3597 Motixafortide DB14939
0.3559 Idanpramine DB13276
0.3509 Fidarestat DB02021
0.3509 (S,R)-fidarestat DB02101
0.3505 N-Coeleneterazine DB04118
0.3503 I-Coeleneterazine DB04146
0.3478 Zalypsis DB12454