| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001536 | 2 |
|
406.292 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H19N6O8P/c13-9-6-10(16-4-15-9)18(11-8(21)7(20)5(3-19)26-11)12(17-6)14-1-2-25-27(22,23)24/h4-5,7-8,11,19-21H,1-3H2,(H,14,17)(H2,13,15,16)(H2,22,23,24)/t5-,7-,8-,11-/m1/s1 |
| InChI Key | XFZJUFDNTVVLTP-IOSLPCCCSA-N |
| SMILES | Nc1ncnc2c1nc(NCCOP(=O)(O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C12H19N6O8P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -2.459 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 7 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 218.330 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 140000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |