Compound 1447
Identifiers
- Canonical SMILES:
O[C@@H]1CCc2c1nccc2Nc1cc(F)c(NCCc2c[nH]c3ccccc23)c(F)c1
- IUPAC name:
4-[3,5-difluoro-4-[2-(1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
- InChi:
InChI=1S/C24H22F2N4O/c25-18-11-15(30-21-8-10-27-23-17(21)5-6-22(23)31)12-19(26)24(18)28-9-7-14-13-29-20-4-2-1-3-16(14)20/h1-4,8,10-13,22,28-29,31H,5-7,9H2,(H,27,30)/t22-/m1/s1
- InChiKey:
FUHBVHYUQXCKND-JOCHJYFZSA-N
External links
 168318087 |
External search
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Bibliography (1)
| Publication | Name |
|---|---|
| Virginie Sophie Poncelet, Sophie Coupa, Pierre-Henri Storck, Bruno Schoentjes, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. | 17 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 1 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| MDM2-Like / P53 | 6.00 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 420.18 g/mol | |||
| HBA | 5 | |||
| HBD | 4 | |||
| HBA + HBD | 9 | |||
| AlogP | 4.08 | |||
| TPSA | 72.97 | |||
| 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 | 1 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| WO2009037308 | 17 | MDM2 Q00987 |
|
Biochemical assay | ELISA | pIC50 (half maximal inhibitory concentration, -log10) | 6.00 | |
| WO2009037308 | 17 | MDM2 Q00987 |
|
Cellular assay | Proliferation assay | A2780 cells | pIC50 (half maximal inhibitory concentration, -log10) | 5.08 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.5723 | TACRINE(8)-4-AMINOQUINOLINE | DB04616 | |
| 0.5723 | (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM | DB04617 | |
| 0.5570 | 9-N-Phenylmethylamino-Tacrine | DB03672 | |
| 0.5493 | Serdemetan | DB12027 | |
| 0.5389 | Frovatriptan | DB00998 | |
| 0.5298 | 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE | DB07940 | |
| 0.5163 | Ipidacrine | DB13668 | |
| 0.5068 | Tacrine | DB00382 | |
| 0.4802 | Cebranopadol | DB12830 | |
| 0.4796 | Nadifloxacin | DB12447 | |
| 0.4737 | 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid | DB07283 | |
| 0.4650 | 5-fluorotryptophan | DB03314 | |
| 0.4619 | (R)-tacrine(10)-hupyridone | DB04614 | |
| 0.4619 | (S)-tacrine(10)-hupyridone | DB04615 | |
| 0.4604 | LTX-109 | DB12711 |