Compound 899
Identifiers
- Canonical SMILES:
O[C@H]1CCCN(C1)[C@@]1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc12
- IUPAC name:
6-chloro-3-[(3-chlorophenyl)methyl]-3-(3-hydroxypiperidin-1-yl)-1H-indol-2-one
- InChi:
InChI=1S/C20H20Cl2N2O2/c21-14-4-1-3-13(9-14)11-20(24-8-2-5-16(25)12-24)17-7-6-15(22)10-18(17)23-19(20)26/h1,3-4,6-7,9-10,16,25H,2,5,8,11-12H2,(H,23,26)/t16-,20+/m0/s1
- InChiKey:
FPUNOKXIVOUZST-OXJNMPFZSA-N
External links
 168318030 |
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. | 62 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| MDM2-Like / P53 | 8.43 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 390.09 g/mol | |||
| HBA | 4 | |||
| HBD | 2 | |||
| HBA + HBD | 6 | |||
| AlogP | 4.14 | |||
| TPSA | 52.57 | |||
| 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 |
|---|---|---|---|---|---|---|---|---|
| WO2008034736 | 62 | MDM2 Q00987 |
|
Biochemical assay | Time-Resolved FRET | pIC50 (half maximal inhibitory concentration, -log10) | 8.43 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.5990 | SAR-405838 | DB12541 | |
| 0.5663 | Benazeprilat | DB14125 | |
| 0.5600 | 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone | DB02058 | |
| 0.5407 | OPC-51803 | DB05838 | |
| 0.5307 | Milademetan | DB15257 | |
| 0.5281 | Benazepril | DB00542 | |
| 0.5270 | Bentiromide | DB00522 | |
| 0.5261 | MK-3207 | DB12424 | |
| 0.5222 | SLV-334 | DB15356 | |
| 0.5215 | Acyline | DB11906 | |
| 0.5170 | OPC-14523 | DB05422 | |
| 0.5141 | Aripiprazole | DB01238 | |
| 0.5092 | Vabicaserin | DB12071 | |
| 0.5089 | Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium | DB02747 | |
| 0.5083 | Tolvaptan | DB06212 |