| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001399 | 7 |
|
385.748 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H17ClN5O4P/c1-14(2,5-15)6-20-12(8-3-4-9(24-8)25(21,22)23)19-10-11(16)17-7-18-13(10)20/h3-4,7H,5-6H2,1-2H3,(H2,16,17,18)(H2,21,22,23) |
| InChI Key | LYFAZDBUGXHGQV-UHFFFAOYSA-N |
| SMILES | CC(C)(CCl)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21 |
| Molecular Formula | C14H17ClN5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.736 | 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 | 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 | = | 900.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |
| Hepatocyte | EC50 | = | 7500.0 | 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 | > | 2000.0 | nM | Inhibition of rat liver FBPase | CHEMBL1138458 |