iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 235

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@@H](N1C(=O)N1CCC(CC1)NCC(=O)N(C)CCC#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(F)(F)F
  • IUPAC name: 
    2-[[1-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperidin-4-yl]amino]-N-(2-cyanoethyl)-N-methylacetamide
  • InChi: 
    InChI=1S/C36H37Cl2F3N6O3/c1-3-50-30-21-25(36(39,40)41)9-14-29(30)34-44-32(23-5-10-26(37)11-6-23)33(24-7-12-27(38)13-8-24)47(34)35(49)46-19-15-28(16-20-46)43-22-31(48)45(2)18-4-17-42/h5-14,21,28,32-33,43H,3-4,15-16,18-20,22H2,1-2H3/t32-,33-/m0/s1
  • InChiKey: 
    IQCPDPHGEWITPU-LQJZCPKCSA-N

External links


168315335
9379955

External search

Bibliography (1)

Publication Name
Gregory Jay Haley, Norman Kong, Emily Aijun Liu, Klaus B. Simonsen, Binh Thanh Vu, Stephen Evan Webber, F. Hoffmann-La Roche Ag. . Cis-2,4,5-triaryl-imidazolines None. 176

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.68 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 728.23 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 5.60
TPSA 101.27
RB 11
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
WO2005003097 176 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.68
Ta Structure Name Drugbank ID
0.7963 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7911 RO-5045337 DB14793
0.7105 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3893 PCO-371 DB14946
0.3839 Idanpramine DB13276
0.3831 Sorbinil DB02712
0.3777 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3770 Irbesartan DB01029
0.3718 Metralindole DB09306
0.3690 Atecegatran metoxil DB12507
0.3686 A-98881 DB02804
0.3674 5-[4-(2-Hydroxyethyl)-1-piperidinyl]-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione DB03622
0.3674 Lopinavir DB01601
0.3643 Fidarestat DB02021
0.3643 (S,R)-fidarestat DB02101