| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001217 | 7 |
|
461.418 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C23H20N5O4P/c24-21-20-23(26-14-25-21)28(22(27-20)18-11-12-19(32-18)33(29,30)31)13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,14,17H,13H2,(H2,24,25,26)(H2,29,30,31) |
| InChI Key | CGZUQSDENZNRGW-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC(c1ccccc1)c1ccccc1 |
| Molecular Formula | C23H20N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 3.304 | Computed by RDKit |
| Heavy Atom Count | 33 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 140.290 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 70000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |