Compound 811
Identifiers
- Canonical SMILES:
Clc1ccc2c(NC(=O)[C@@]2(Cc2cccc(Cl)c2)NC2CCC2)c1
- IUPAC name:
6-chloro-3-[(3-chlorophenyl)methyl]-3-(cyclobutylamino)-1H-indol-2-one
- InChi:
InChI=1S/C19H18Cl2N2O/c20-13-4-1-3-12(9-13)11-19(23-15-5-2-6-15)16-8-7-14(21)10-17(16)22-18(19)24/h1,3-4,7-10,15,23H,2,5-6,11H2,(H,22,24)/t19-/m0/s1
- InChiKey:
DRFZTAQRHZSYTD-IBGZPJMESA-N
External links
 168318012 |
External search
|
|
|
|
|
|
Bibliography (1)
| Publication | Name |
|---|---|
| Li Chen, Jing Zhang, Zhuming Zhang, Song Yang, F. Hoffmann-La Roche Ag. . Oxindole derivatives as anticancer agents None. | 49 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| MDM2-Like / P53 | 8.60 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 360.08 g/mol | |||
| HBA | 3 | |||
| HBD | 2 | |||
| HBA + HBD | 5 | |||
| AlogP | 4.89 | |||
| 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 | 49 | MDM2 Q00987 |
|
Biochemical assay | Time-Resolved FRET | pIC50 (half maximal inhibitory concentration, -log10) | 8.60 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.6269 | 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone | DB02058 | |
| 0.5730 | SAR-405838 | DB12541 | |
| 0.5660 | OPC-51803 | DB05838 | |
| 0.5621 | Bentiromide | DB00522 | |
| 0.5590 | OPC-14523 | DB05422 | |
| 0.5300 | MK-3207 | DB12424 | |
| 0.5248 | Pyroquilon | DB02756 | |
| 0.5235 | Linopirdine | DB13806 | |
| 0.5172 | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide | DB06919 | |
| 0.5090 | Aripiprazole | DB01238 | |
| 0.5035 | 4-Phenylfentanyl | DB09168 | |
| 0.5033 | Vabicaserin | DB12071 | |
| 0.5000 | Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate | DB03744 | |
| 0.4969 | Benazeprilat | DB14125 | |
| 0.4962 | Butanilicaine | DB13328 |