| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000325 | 2 |
|
339.308 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H17N5O6/c14-11-8-12(16-4-15-11)18(6(17-8)1-2-7(20)21)13-10(23)9(22)5(3-19)24-13/h4-5,9-10,13,19,22-23H,1-3H2,(H,20,21)(H2,14,15,16)/t5-,9-,10-,13-/m1/s1 |
| InChI Key | DKEJVYPKNIICAP-MSTPSEHLSA-N |
| SMILES | Nc1ncnc2c1nc(CCC(=O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C13H17N5O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.963 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 176.840 | 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 |