| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001062 | 7 |
|
293.252 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H10F3N5/c14-13(15,16)12-19-10(17)9-11(20-12)21(7-18-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,17,19,20) |
| InChI Key | DFJNXVPKSGLOMC-UHFFFAOYSA-N |
| SMILES | Nc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1 |
| Molecular Formula | C13H10F3N5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.476 | Computed by RDKit |
| Heavy Atom Count | 21 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 69.620 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Phosphodiesterase 3 | IC50 | = | 101000.0 | nM | Inhibition of phosphodiesterase 3 at 1 uM cAMP | CHEMBL1130051 |
| Phosphodiesterase 4 | IC50 | = | 1800.0 | nM | Inhibition of phosphodiesterase 4 at 1 uM cAMP | CHEMBL1130051 |