Compound 447
Identifiers
- Canonical SMILES:
COc1ccc(Cl)cc1-c1c(nc(-c2ccc(C)c(C)c2)n1-c1cc(Cl)ccc1C)-c1nn[nH]n1
- InChi:
InChI=1S/C26H22Cl2N6O/c1-14-5-7-17(11-16(14)3)26-29-23(25-30-32-33-31-25)24(20-12-18(27)9-10-22(20)35-4)34(26)21-13-19(28)8-6-15(21)2/h5-13H,1-4H3,(H,30,31,32,33)
- InChiKey:
BXCHTLMFBBEGGC-UHFFFAOYSA-N
External links
67031822 |
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 | 6.19 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 504.12 g/mol | |||
HBA | 7 | |||
HBD | 1 | |||
HBA + HBD | 8 | |||
AlogP | 7.83 | |||
TPSA | 81.51 | |||
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 | 184 | MDM2 Q00987 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 6.19 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5166 | Azeliragon | DB12689 | |
0.4651 | Cimicoxib | DB05095 | |
0.4286 | TAS-117 | DB15054 | |
0.4000 | Losartan | DB00678 | |
0.3902 | Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine | DB03084 | |
0.3889 | Miransertib | DB14982 | |
0.3871 | Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine | DB02388 | |
0.3853 | 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine | DB02004 | |
0.3829 | N-6022 | DB12206 | |
0.3810 | TG100-115 | DB05552 | |
0.3780 | Deferasirox | DB01609 | |
0.3756 | 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine | DB08076 | |
0.3750 | ONT-093 | DB14069 | |
0.3736 | Taselisib | DB12108 | |
0.3730 | Forasartan | DB01342 |