| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002517 | 7 |
|
365.330 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H20N5O4P/c1-15(2,3)6-7-20-13(9-4-5-10(24-9)25(21,22)23)19-11-12(16)17-8-18-14(11)20/h4-5,8H,6-7H2,1-3H3,(H2,16,17,18)(H2,21,22,23) |
| InChI Key | AKEFGJICGNWHIY-UHFFFAOYSA-N |
| SMILES | CC(C)(C)CCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21 |
| Molecular Formula | C15H20N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.908 | 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 | 4 | 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 | = | 1600.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |