Compound 2358
Identifiers
- Canonical SMILES:
COc1cccc2CN(CCCOc3cc4N=C(N)C5(CCCC5)c4cc3OC)Cc12
- IUPAC name:
5'-methoxy-6'-[3-(4-methoxy-2,3-dihydro-1H-isoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indol]-2'-amine
Bibliography (1)
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| SPIN1 / H3 | 5.18 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 421.24 g/mol | |||
| HBA | 6 | |||
| HBD | 2 | |||
| HBA + HBD | 8 | |||
| AlogP | 3.56 | |||
| TPSA | 70.92 | |||
| RB | 7 |
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 |
|---|---|---|---|---|---|---|---|---|
| 10.1021/acs.jmedchem.9b00562 | 11c | SPIN1 Q9Y657 |
Q5TEC6 Q5TEC6 |
Biochemical assay | AlphaLISA | pIC50 (half maximal inhibitory concentration, -log10) | 5.18 |
| Ta | Structure | Name | Drugbank ID |
|---|