Compound 134
Identifiers
- Canonical SMILES:
FC(F)(F)c1ccc(O[C@]2(CCCN(C2)C(=O)c2cnccc2C(F)(F)F)C(=O)N2CCN(CC2)c2ccccn2)cc1
- IUPAC name:
[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
- InChi:
InChI=1S/C29H27F6N5O3/c30-28(31,32)20-5-7-21(8-6-20)43-27(26(42)39-16-14-38(15-17-39)24-4-1-2-11-37-24)10-3-13-40(19-27)25(41)22-18-36-12-9-23(22)29(33,34)35/h1-2,4-9,11-12,18H,3,10,13-17,19H2/t27-/m0/s1
- InChiKey:
AQPOAKIXGJAWQW-MHZLTWQESA-N
External links
 24823666 |
External search
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Bibliography (1)
| Publication | Name |
|---|---|
| Yaolin Wang, Rumin Zhang, Yao Ma, Brian R. Lahue, Gerald W. Shipps, Jr., Schering Corporation. . Method of using substituted piperidines that increase p53 activity None. | 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 | 5.64 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 607.20 g/mol | |||
| HBA | 8 | |||
| HBD | 0 | |||
| HBA + HBD | 8 | |||
| AlogP | 4.38 | |||
| TPSA | 78.87 | |||
| 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 |
|---|---|---|---|---|---|---|---|---|
| WO2008005266 | 1 | MDM2 Q00987 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 5.64 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.5094 | Indinavir | DB00224 | |
| 0.5023 | AZD-9977 | DB15418 | |
| 0.4891 | Niaprazine | DB13687 | |
| 0.4806 | JNJ-39220675 | DB12929 | |
| 0.4794 | ABT-384 | DB12501 | |
| 0.4751 | XL-888 | DB12981 | |
| 0.4737 | ALK-4290 | DB15269 | |
| 0.4737 | ORM-13070 C-11 | DB15324 | |
| 0.4732 | Vicriviroc | DB06652 | |
| 0.4695 | N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE | DB04612 | |
| 0.4578 | Aminocandin | DB05128 | |
| 0.4558 | Tasquinimod | DB05861 | |
| 0.4549 | PF-00217830 | DB12998 | |
| 0.4546 | 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE | DB08543 | |
| 0.4496 | Bitopertin | DB12426 |