iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 313

Identifiers

  • Canonical SMILES: 
    CCOc1nc(ncc1C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(C)(C)C
  • IUPAC name: 
    4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
  • InChi: 
    InChI=1S/C30H32Cl2N6O3/c1-5-41-27-22(16-34-28(36-27)30(2,3)4)26-35-24(18-6-10-20(31)11-7-18)25(19-8-12-21(32)13-9-19)38(26)29(40)37-15-14-33-23(39)17-37/h6-13,16,24-25H,5,14-15,17H2,1-4H3,(H,33,39)/t24-,25+/m0/s1
  • InChiKey: 
    XPZGWKIAYANWCX-LOSJGSFVSA-N

External links


16656779
17590060

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-4, 5-biaryl-2-heterocyclic-imidazolines as mdm2 inhibitors None. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.34 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 594.19 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 6.01
TPSA 100.02
RB 6
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
WO2007082805 20 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.34
Ta Structure Name Drugbank ID
0.7071 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.6523 RO-5045337 DB14793
0.6466 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3949 Copanlisib DB12483
0.3925 PRI-724 DB15034
0.3789 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE DB07117
0.3754 PF-06821497 DB14799
0.3729 Telotristat DB14218
0.3712 ONO-2952 DB14802
0.3694 Irbesartan DB01029
0.3689 JNJ-54175446 DB15358
0.3657 EC-17 DB12559
0.3657 Telotristat ethyl DB12095
0.3652 Metralindole DB09306
0.3646 Imazaquin DB04582