| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001642 | 7 |
|
413.374 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H20N5O4P/c1-2-27-29(25,26)15-9-8-14(28-15)18-23-16-17(20)21-12-22-19(16)24(18)11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,25,26)(H2,20,21,22) |
| InChI Key | QDGAHIBQMUNYHA-UHFFFAOYSA-N |
| SMILES | CCOP(=O)(O)c1ccc(-c2nc3c(N)ncnc3n2CCc2ccccc2)o1 |
| Molecular Formula | C19H20N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.758 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 129.290 | 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 |
| Fructose-1,6-bisphosphatase | Inhibition | < | 25.0 | % | Inhibition of human liver FBPase expressed in Escherichia coli at 100 uM by spectrophotometry | CHEMBL1138458 |