| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000248 | 7 |
|
348.303 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H17N6O3P/c15-12-11-13(18-9-17-12)20(8-10-4-2-1-3-5-10)14(19-11)16-6-7-24(21,22)23/h1-5,9H,6-8H2,(H,16,19)(H2,15,17,18)(H2,21,22,23) |
| InChI Key | ZPBZJNYOEKFXPX-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(NCCP(=O)(O)O)n2Cc1ccccc1 |
| Molecular Formula | C14H17N6O3P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.046 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 139.180 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 91000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |