| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002704 | 7 |
|
351.303 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H18N5O4P/c1-14(2,3)6-19-12(8-4-9(23-5-8)24(20,21)22)18-10-11(15)16-7-17-13(10)19/h4-5,7H,6H2,1-3H3,(H2,15,16,17)(H2,20,21,22) |
| InChI Key | NMDSHIWYNISQGY-UHFFFAOYSA-N |
| SMILES | CC(C)(C)Cn1c(-c2coc(P(=O)(O)O)c2)nc2c(N)ncnc21 |
| Molecular Formula | C14H18N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 1.518 | Computed by RDKit |
| Heavy Atom Count | 24 | 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 | 140.290 | 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 |