| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000008 | 7 |
|
364.346 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H21N6O3P/c1-15(2,3)7-21-13(19-11-12(16)17-8-18-14(11)21)9-5-6-10(20(9)4)25(22,23)24/h5-6,8H,7H2,1-4H3,(H2,16,17,18)(H2,22,23,24) |
| InChI Key | UQLNJNDFMLSMNQ-UHFFFAOYSA-N |
| SMILES | Cn1c(-c2nc3c(N)ncnc3n2CC(C)(C)C)ccc1P(=O)(O)O |
| Molecular Formula | C15H21N6O3P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.263 | 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 | 3 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 132.080 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | > | 10000.0 | 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 10 uM by spectrophotometry | CHEMBL1138458 |