| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001004 | 7 |
|
365.334 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H20N7O3P/c1-14(2,3)7-21-9(19-10-11(15)17-8-18-12(10)21)6-20-5-4-16-13(20)25(22,23)24/h4-5,8H,6-7H2,1-3H3,(H2,15,17,18)(H2,22,23,24) |
| InChI Key | MPLGBKZUDNWUSG-UHFFFAOYSA-N |
| SMILES | CC(C)(C)Cn1c(Cn2ccnc2P(=O)(O)O)nc2c(N)ncnc21 |
| Molecular Formula | C14H20N7O3P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.502 | 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 | 4 | 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 | > | 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 |