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 |