| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000713 | 7 |
|
379.382 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H18N5O3PS/c16-13-12-14(18-10-17-13)20(7-6-11-4-2-1-3-5-11)15(19-12)25-9-8-24(21,22)23/h1-5,10H,6-9H2,(H2,16,17,18)(H2,21,22,23) |
| InChI Key | HOFMADVLVIWTTC-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(SCCP(=O)(O)O)n2CCc1ccccc1 |
| Molecular Formula | C15H18N5O3PS |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 1.921 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 127.150 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 145000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |