iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 507

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CCO)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C#N
  • IUPAC name: 
    4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-3-ethoxybenzonitrile
  • InChi: 
    InChI=1S/C31H31Cl2N5O3/c1-2-41-27-19-21(20-34)3-12-26(27)30-35-28(22-4-8-24(32)9-5-22)29(23-6-10-25(33)11-7-23)38(30)31(40)37-15-13-36(14-16-37)17-18-39/h3-12,19,28-29,39H,2,13-18H2,1H3/t28-,29+/m0/s1
  • InChiKey: 
    GMMRNHQJSOKOTD-URLMMPGGSA-N

External links


11855425
10029896

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. . Cis-2,4,5-triaryl-imidazolines and their use as anti-cancer medicaments None. 63

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 591.18 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.20
TPSA 92.40
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
WO2006097261 63 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.05
Ta Structure Name Drugbank ID
0.8800 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8443 RO-5045337 DB14793
0.8173 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3904 Copanlisib DB12483
0.3803 I-Coeleneterazine DB04146
0.3762 N-Coeleneterazine DB04118
0.3734 Sorbinil DB02712
0.3704 Atecegatran metoxil DB12507
0.3689 Br-Coeleneterazine DB02006
0.3670 Idanpramine DB13276
0.3651 Ganirelix DB06785
0.3612 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3581 PCO-371 DB14946
0.3571 Cp-Coeleneterazine DB03960
0.3529 Metralindole DB09306