iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 619

Identifiers

  • Canonical SMILES:
    CCOc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(F)cc1)c1ccc(F)cc1)C(C)(C)C
  • IUPAC name:
    4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-fluorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
  • InChi:
    InChI=1S/C32H34F2N4O3/c1-5-41-26-18-22(32(2,3)4)10-15-25(26)30-36-28(20-6-11-23(33)12-7-20)29(21-8-13-24(34)14-9-21)38(30)31(40)37-17-16-35-27(39)19-37/h6-15,18,28-29H,5,16-17,19H2,1-4H3,(H,35,39)/t28-,29+/m0/s1
  • InChiKey:
    KKXWSZVFJBNJPC-URLMMPGGSA-N

External links


11685783

9860511

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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 560.26 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 5.54
TPSA 74.24
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
WO2005110996 27 MDM2
Q00987

Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.51
Ta Structure Name Drugbank ID
0.8227 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8160 RO-5045337 DB14793
0.7971 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4192 Sorbinil DB02712
0.4038 Idanpramine DB13276
0.3904 Fidarestat DB02021
0.3904 (S,R)-fidarestat DB02101
0.3899 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3895 PCO-371 DB14946
0.3824 Irbesartan DB01029
0.3816 Vestipitant DB11949
0.3806 PRI-724 DB15034
0.3793 Copanlisib DB12483
0.3730 Motixafortide DB14939
0.3718 CC-220 DB12101