| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001021 | 7 |
|
362.330 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H19N6O3P/c16-13-12-14(19-10-18-13)21(8-6-11-4-2-1-3-5-11)15(20-12)17-7-9-25(22,23)24/h1-5,10H,6-9H2,(H,17,20)(H2,16,18,19)(H2,22,23,24) |
| InChI Key | JQPDOKOMLNXFEN-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(NCCP(=O)(O)O)n2CCc1ccccc1 |
| Molecular Formula | C15H19N6O3P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.241 | Computed by RDKit |
| Heavy Atom Count | 25 | 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 | 7 | 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 | = | 100000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |