Compound 921
Identifiers
- Canonical SMILES:
Cc1cccc(n1)-c1nc(C(O)=O)c(-c2ccc(F)c(Cl)c2)n1-c1cccc(Cl)c1F
- InChi:
InChI=1S/C22H13Cl2F2N3O2/c1-11-4-2-6-16(27-11)21-28-19(22(30)31)20(12-8-9-15(25)14(24)10-12)29(21)17-7-3-5-13(23)18(17)26/h2-10H,1H3,(H,30,31)
- InChiKey:
LXFOXRXRPQZXOX-UHFFFAOYSA-N
External links
67031940 |
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
MDM2-Like / P53 | 8.48 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 459.04 g/mol | |||
HBA | 5 | |||
HBD | 1 | |||
HBA + HBD | 6 | |||
AlogP | 4.93 | |||
TPSA | 68.01 | |||
RB | 3 |
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 |
---|---|---|---|---|---|---|---|---|
WO2011023677 | 334 | MDM2 Q00987 |
|
Biochemical assay | Time-Resolved FRET | pIC50 (half maximal inhibitory concentration, -log10) | 8.48 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.4802 | Ralimetinib | DB11787 | |
0.4372 | Miransertib | DB14982 | |
0.4300 | 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine | DB08521 | |
0.4217 | Azeliragon | DB12689 | |
0.4185 | Cimicoxib | DB05095 | |
0.4184 | Conivaptan | DB00872 | |
0.4156 | N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide | DB07152 | |
0.4133 | Telmisartan | DB00966 | |
0.4122 | Flumazenil | DB01205 | |
0.4115 | Otenabant | DB11745 | |
0.4103 | Olmesartan | DB00275 | |
0.4080 | 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE | DB08522 | |
0.4068 | Selonsertib | DB14916 | |
0.4039 | Atorvastatin | DB01076 | |
0.4018 | N-6022 | DB12206 |