| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002268 | 7 |
|
337.276 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H16N5O4P/c1-7(2)5-18-12(8-3-4-9(22-8)23(19,20)21)17-10-11(14)15-6-16-13(10)18/h3-4,6-7H,5H2,1-2H3,(H2,14,15,16)(H2,19,20,21) |
| InChI Key | ALCWDDPQWXTHJP-UHFFFAOYSA-N |
| SMILES | CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21 |
| Molecular Formula | C13H16N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.127 | Computed by RDKit |
| Heavy Atom Count | 23 | 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 | 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 | = | 1500.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |
| Hepatocyte | EC50 | = | 18000.0 | 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 | = | 7000.0 | nM | Inhibition of rat liver FBPase | CHEMBL1138458 |
| Fructose-1,6-bisphosphatase | IC50 | = | 1500.0 | nM | Inhibition of human liver FBPase 1 | CHEMBL1156817 |
| Fructose-1,6-bisphosphatase | IC50 | = | 800.0 | nM | Inhibition of human liver FBP | CHEMBL1649069 |