| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002801 | 7 |
|
365.334 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H20N7O3P/c1-14(2,3)6-21-11-9(10(15)17-7-18-11)19-13(21)12-16-5-8(20(12)4)25(22,23)24/h5,7H,6H2,1-4H3,(H2,15,17,18)(H2,22,23,24) |
| InChI Key | UJGQSPLTBAQZRQ-UHFFFAOYSA-N |
| SMILES | Cn1c(P(=O)(O)O)cnc1-c1nc2c(N)ncnc2n1CC(C)(C)C |
| Molecular Formula | C14H20N7O3P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.658 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 144.970 | 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 |