| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000458 | 7 |
|
345.343 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H20N5O2P/c1-11(24(22)23)9-13-20-14-15(17)18-10-19-16(14)21(13)8-7-12-5-3-2-4-6-12/h2-6,10-11,24H,7-9H2,1H3,(H,22,23)(H2,17,18,19) |
| InChI Key | OLGNXXZFJVJGNG-UHFFFAOYSA-N |
| SMILES | CC(Cc1nc2c(N)ncnc2n1CCc1ccccc1)[PH](=O)O |
| Molecular Formula | C16H20N5O2P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.049 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 106.920 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | > | 1000000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |