iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1157

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C#CC(C)(C)C
  • IUPAC name: 
    2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-(3,3-dimethylbut-1-ynyl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
  • InChi: 
    InChI=1S/C40H45Cl2N5O4/c1-5-51-34-26-28(16-17-40(2,3)4)6-15-33(34)38-43-36(29-7-11-31(41)12-8-29)37(30-9-13-32(42)14-10-30)47(38)39(49)46-20-18-44(19-21-46)27-35(48)45-22-24-50-25-23-45/h6-15,26,36-37H,5,18-25,27H2,1-4H3/t36-,37+/m0/s1
  • InChiKey: 
    XTGLDCNEZTWBMA-PQQNNWGCSA-N

External links


57809188

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. 405

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.26 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 729.28 g/mol
HBA 9
HBD 0
HBA + HBD 9
AlogP 6.96
TPSA 77.92
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
WO2006097261 405 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.26
Ta Structure Name Drugbank ID
0.8073 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7860 RO-5045337 DB14793
0.7679 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3947 Copanlisib DB12483
0.3855 CC-220 DB12101
0.3805 I-Coeleneterazine DB04146
0.3792 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.3781 Br-Coeleneterazine DB02006
0.3766 N-Coeleneterazine DB04118
0.3712 Ganirelix DB06785
0.3712 Tiropramide DB13091
0.3686 Sorbinil DB02712
0.3680 Idanpramine DB13276
0.3658 Atecegatran metoxil DB12507
0.3625 Cp-Coeleneterazine DB03960