| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001376 | 7 |
|
345.343 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H20N5O2P/c17-15-14-16(19-11-18-15)21(9-8-12-5-2-1-3-6-12)13(20-14)7-4-10-24(22)23/h1-3,5-6,11,24H,4,7-10H2,(H,22,23)(H2,17,18,19) |
| InChI Key | NREKJTAKWARKTP-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(CCC[PH](=O)O)n2CCc1ccccc1 |
| Molecular Formula | C16H20N5O2P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.051 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 106.920 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | > | 1000000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |