| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001347 | 7 |
|
383.370 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H18N5O4PS/c1-7(2)6-19-12(8-4-5-9(23-8)24(20,21)22)16-10-11(15)17-14(25-3)18-13(10)19/h4-5,7H,6H2,1-3H3,(H2,15,17,18)(H2,20,21,22) |
| InChI Key | WWOOHDHSIRZASU-UHFFFAOYSA-N |
| SMILES | CSc1nc(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c2n1 |
| Molecular Formula | C14H18N5O4PS |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.849 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 140.290 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 700.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |
| Hepatocyte | EC50 | > | 25000.0 | nM | Inhibition of glucose production in rat primary hepatocytes treated for 15 to 30 mins prior to gluconeogenic substrate dihydroxyacetone addition | CHEMBL1138458 |
| Fructose-1,6-bisphosphatase | IC50 | > | 20000.0 | nM | Inhibition of rat liver FBPase | CHEMBL1138458 |
| Unchecked | Ratio IC50 | > | 20.0 | Selectivity ratio of IC50 for rat liver FBPase to IC50 for human liver FBPase | CHEMBL1138458 | |