| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001037 | 7 |
|
376.313 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H17N6O4P/c16-12-11-13(18-8-17-12)21(7-6-10-4-2-1-3-5-10)14(20-11)15(22)19-9-26(23,24)25/h1-5,8H,6-7,9H2,(H,19,22)(H2,16,17,18)(H2,23,24,25) |
| InChI Key | IMNZTFPMRBKJHT-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(C(=O)NCP(=O)(O)O)n2CCc1ccccc1 |
| Molecular Formula | C15H17N6O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.516 | Computed by RDKit |
| Heavy Atom Count | 26 | 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 | 156.250 | 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 |