iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1315

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCC(CC1)N1CCCC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(C)(C)C
  • IUPAC name: 
    [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
  • InChi: 
    InChI=1S/C37H44Cl2N4O2/c1-5-45-32-24-27(37(2,3)4)12-17-31(32)35-40-33(25-8-13-28(38)14-9-25)34(26-10-15-29(39)16-11-26)43(35)36(44)42-22-18-30(19-23-42)41-20-6-7-21-41/h8-17,24,30,33-34H,5-7,18-23H2,1-4H3/t33-,34+/m0/s1
  • InChiKey: 
    MUZXBHMGLOTTHE-SZAHLOSFSA-N

External links


11549304
9724083

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. . Novel cis-imidazolines None. 74

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 646.28 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 8.17
TPSA 48.38
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
WO2005110996 74 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.62
Ta Structure Name Drugbank ID
0.8342 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8271 RO-5045337 DB14793
0.7419 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3919 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3910 PCO-371 DB14946
0.3908 Sorbinil DB02712
0.3861 Pimavanserin DB05316
0.3843 Irbesartan DB01029
0.3796 Idanpramine DB13276
0.3760 Atecegatran metoxil DB12507
0.3731 Metralindole DB09306
0.3707 Fidarestat DB02021
0.3707 (S,R)-fidarestat DB02101
0.3699 A-98881 DB02804
0.3672 Saredutant DB06660