| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001059 | 7 |
|
349.287 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H16N5O4P/c15-12-11-14(17-7-16-12)19(8-3-1-2-4-8)13(18-11)9-5-6-10(23-9)24(20,21)22/h5-8H,1-4H2,(H2,15,16,17)(H2,20,21,22) |
| InChI Key | HZMMJXCAXGJFAK-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2C1CCCC1 |
| Molecular Formula | C14H16N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | 1.587 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 3 | 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 | = | 2000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |
| Hepatocyte | EC50 | = | 24000.0 | 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 |