Compound 1450
Identifiers
- Canonical SMILES:
FC(F)Oc1cccc(N[C@@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc23)c1
- IUPAC name:
6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-(difluoromethoxy)anilino]-1H-indol-2-one
- InChi:
InChI=1S/C22H16Cl2F2N2O2/c23-14-4-1-3-13(9-14)12-22(18-8-7-15(24)10-19(18)27-20(22)29)28-16-5-2-6-17(11-16)30-21(25)26/h1-11,21,28H,12H2,(H,27,29)/t22-/m1/s1
- InChiKey:
MHLHMGUEMDCLJB-JOCHJYFZSA-N
External links
 168318091 |
External search
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Bibliography (1)
| Publication | Name |
|---|---|
| Li Chen, Jing Zhang, Zhuming Zhang, Song Yang, F. Hoffmann-La Roche Ag. . Oxindole derivatives as anticancer agents None. | 19 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| MDM2-Like / P53 | 8.59 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 448.06 g/mol | |||
| HBA | 4 | |||
| HBD | 2 | |||
| HBA + HBD | 6 | |||
| AlogP | 6.39 | |||
| TPSA | 50.36 | |||
| 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 |
|---|---|---|---|---|---|---|---|---|
| WO2008034736 | 19 | MDM2 Q00987 |
|
Biochemical assay | Time-Resolved FRET | pIC50 (half maximal inhibitory concentration, -log10) | 8.59 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.5904 | OPC-14523 | DB05422 | |
| 0.5588 | Aripiprazole | DB01238 | |
| 0.5503 | 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone | DB02058 | |
| 0.5144 | OPC-51803 | DB05838 | |
| 0.5138 | N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide | DB07608 | |
| 0.5000 | Vesnarinone | DB12082 | |
| 0.5000 | Bentiromide | DB00522 | |
| 0.4975 | SAR-405838 | DB12541 | |
| 0.4817 | Encainide | DB01228 | |
| 0.4815 | Linopirdine | DB13806 | |
| 0.4710 | Pyroquilon | DB02756 | |
| 0.4709 | Carteolol | DB00521 | |
| 0.4709 | Aripiprazole lauroxil | DB14185 | |
| 0.4702 | Elacestrant | DB06374 | |
| 0.4522 | Oxyphenisatin acetate | DB14627 |