iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 873

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CCS(C)(=O)=O)CC1)c1ccc(cc1)C#C)c1ccc(cc1)C#C)C(C)(C)C
  • IUPAC name: 
    [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
  • InChi: 
    InChI=1S/C39H44N4O4S/c1-8-28-11-15-30(16-12-28)35-36(31-17-13-29(9-2)14-18-31)43(38(44)42-23-21-41(22-24-42)25-26-48(7,45)46)37(40-35)33-20-19-32(39(4,5)6)27-34(33)47-10-3/h1-2,11-20,27,35-36H,10,21-26H2,3-7H3/t35-,36+/m0/s1
  • InChiKey: 
    ZRQGVPCOWLNSDI-MPQUPPDSSA-N

External links


11585668
9760433

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. 35

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 664.31 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 5.36
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 35 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.96
Ta Structure Name Drugbank ID
0.8531 RO-5045337 DB14793
0.7905 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7746 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3862 PCO-371 DB14946
0.3716 Copanlisib DB12483
0.3621 Sorbinil DB02712
0.3612 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3607 Idanpramine DB13276
0.3583 N-Coeleneterazine DB04118
0.3581 I-Coeleneterazine DB04146
0.3563 Irbesartan DB01029
0.3514 Br-Coeleneterazine DB02006
0.3488 AP-22408 DB01830
0.3480 Metralindole DB09306
0.3450 RU85493 DB01908