| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001375 | 2 |
|
340.296 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H16N6O6/c13-9-6-10(16-3-15-9)18(12(17-6)14-1-5(20)21)11-8(23)7(22)4(2-19)24-11/h3-4,7-8,11,19,22-23H,1-2H2,(H,14,17)(H,20,21)(H2,13,15,16)/t4-,7-,8-,11-/m1/s1 |
| InChI Key | ZWFZUVWDUUVZPW-TZQXKBMNSA-N |
| SMILES | Nc1ncnc2c1nc(NCC(=O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C12H16N6O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -2.483 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 188.870 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | > | 100000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |
| Fructose-1,6-bisphosphatase | Inhibition | < | 25.0 | % | Inhibition of human liver FBPase expressed in Escherichia coli at 100 uM by spectrophotometry | CHEMBL1138458 |