iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 68

Identifiers

  • Canonical SMILES: 
    CCOc1nc(C)ncc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CC(=O)N(C)C)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
  • IUPAC name: 
    2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
  • InChi: 
    InChI=1S/C31H35Cl2N7O3/c1-5-43-30-25(18-34-20(2)35-30)29-36-27(21-6-10-23(32)11-7-21)28(22-8-12-24(33)13-9-22)40(29)31(42)39-16-14-38(15-17-39)19-26(41)37(3)4/h6-13,18,27-28H,5,14-17,19H2,1-4H3/t27-,28+/m0/s1
  • InChiKey: 
    UBFZQXHKHIPGON-WUFINQPMSA-N

External links


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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. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.17 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 623.22 g/mol
HBA 10
HBD 0
HBA + HBD 10
AlogP 4.47
TPSA 94.47
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
WO2007082805 17 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.17
Ta Structure Name Drugbank ID
0.7328 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.6694 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.6680 RO-5045337 DB14793
0.4072 Copanlisib DB12483
0.3936 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE DB07117
0.3862 PRI-724 DB15034
0.3784 PF-06821497 DB14799
0.3681 Metralindole DB09306
0.3676 Imazaquin DB04582
0.3653 Ganirelix DB06785
0.3628 JNJ-54175446 DB15358
0.3623 Irbesartan DB01029
0.3603 ONO-2952 DB14802
0.3602 EC-17 DB12559
0.3587 PCO-371 DB14946