| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000178 | 7 |
|
413.374 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H20N5O4P/c1-23(2)18-16-19(21-12-20-18)24(11-10-13-6-4-3-5-7-13)17(22-16)14-8-9-15(28-14)29(25,26)27/h3-9,12H,10-11H2,1-2H3,(H2,25,26,27) |
| InChI Key | NEDFOCCPJOSUJT-UHFFFAOYSA-N |
| SMILES | CN(C)c1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCc1ccccc1 |
| Molecular Formula | C19H20N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 2.198 | Computed by RDKit |
| Heavy Atom Count | 29 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 117.510 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 250000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |