| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000096 | 2 |
|
404.320 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H21N6O7P/c14-10-7-11(17-5-16-10)19(12-9(22)8(21)6(4-20)26-12)13(18-7)15-2-1-3-27(23,24)25/h5-6,8-9,12,20-22H,1-4H2,(H,15,18)(H2,14,16,17)(H2,23,24,25)/t6-,8-,9-,12-/m1/s1 |
| InChI Key | AGZDWDUZVPVAMI-WOUKDFQISA-N |
| SMILES | Nc1ncnc2c1nc(NCCCP(=O)(O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C13H21N6O7P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -2.000 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 7 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 209.100 | 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 |