| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001949 | 7 |
|
397.397 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H20N5O4PS/c1-15(2,3)7-20-12(8-5-6-9(24-8)25(21,22)23)17-10-11(16)18-14(26-4)19-13(10)20/h5-6H,7H2,1-4H3,(H2,16,18,19)(H2,21,22,23) |
| InChI Key | IATLAFGCICJHDU-UHFFFAOYSA-N |
| SMILES | CSc1nc(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)(C)C)c2n1 |
| Molecular Formula | C15H20N5O4PS |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.240 | Computed by RDKit |
| Heavy Atom Count | 26 | 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 | 4 | 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 | = | 1100.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |
| Hepatocyte | EC50 | = | 8500.0 | 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 | = | 4000.0 | nM | Inhibition of rat liver FBPase | CHEMBL1138458 |