| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000180 | 7 |
|
359.326 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H18N5O3P/c17-15-14-16(19-11-18-15)21(9-8-12-5-2-1-3-6-12)13(20-14)7-4-10-25(22,23)24/h1-7,11H,8-10H2,(H2,17,18,19)(H2,22,23,24)/b7-4+ |
| InChI Key | JNKQJBWMDXSRTH-QPJJXVBHSA-N |
| SMILES | Nc1ncnc2c1nc(/C=C/CP(=O)(O)O)n2CCc1ccccc1 |
| Molecular Formula | C16H18N5O3P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.842 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 127.150 | 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 |