Compound 1365
Identifiers
- Canonical SMILES:
Fc1cc(Br)ccc1N[C@@]1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc12
- IUPAC name:
3-(4-bromo-2-fluoroanilino)-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
- InChi:
InChI=1S/C21H14BrCl2FN2O/c22-13-4-7-18(17(25)9-13)27-21(11-12-2-1-3-14(23)8-12)16-6-5-15(24)10-19(16)26-20(21)28/h1-10,27H,11H2,(H,26,28)/t21-/m1/s1
- InChiKey:
ZQKRMZWELWIAAB-OAQYLSRUSA-N
External links
 168317981 |
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. | 11 |
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 | 477.97 g/mol | |||
| HBA | 3 | |||
| HBD | 2 | |||
| HBA + HBD | 5 | |||
| AlogP | 6.53 | |||
| TPSA | 41.13 | |||
| RB | 4 |
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 | 11 | MDM2 Q00987 |
|
Biochemical assay | Time-Resolved FRET | pIC50 (half maximal inhibitory concentration, -log10) | 8.43 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.5510 | 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone | DB02058 | |
| 0.5279 | SAR-405838 | DB12541 | |
| 0.5058 | OPC-51803 | DB05838 | |
| 0.5000 | Linopirdine | DB13806 | |
| 0.4698 | MK-3207 | DB12424 | |
| 0.4663 | OPC-14523 | DB05422 | |
| 0.4649 | N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide | DB07608 | |
| 0.4647 | Bentiromide | DB00522 | |
| 0.4640 | Amedalin | DB09188 | |
| 0.4573 | 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID | DB07085 | |
| 0.4546 | Cipargamin | DB12306 | |
| 0.4506 | ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE | DB07332 | |
| 0.4423 | Pyroquilon | DB02756 | |
| 0.4412 | Milademetan | DB15257 | |
| 0.4410 | R-95845 | DB07327 |