| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.006534 | 7 |
|
372.380 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H16N2O4/c25-20-18-11-4-5-12-19(18)24(17-10-6-9-16(13-17)21(26)27)22(28)23(20)14-15-7-2-1-3-8-15/h1-13H,14H2,(H,26,27) |
| InChI Key | CIXWRJGFJGYCMU-UHFFFAOYSA-N |
| SMILES | O=C(O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)c1 |
| Molecular Formula | C22H16N2O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.899 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 81.300 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Phosphodiesterase 4 | IC50 | > | 10000.0 | nM | Inhibition of phosphodiesterase 4 from rat brain cortex | CHEMBL1125241 |
| Phosphodiesterase 4 | IC50 | > | 1000.0 | nM | Displacement of [3H]rolipram binding to Phosphodiesterase 4 in rat brain | CHEMBL1125241 |