| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001916 | 7 |
|
421.353 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H16N5O4P/c21-18-17-20(23-11-22-18)25(10-12-5-6-13-3-1-2-4-14(13)9-12)19(24-17)15-7-8-16(29-15)30(26,27)28/h1-9,11H,10H2,(H2,21,22,23)(H2,26,27,28) |
| InChI Key | WYJIQXFNDWNRSW-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc2ccccc2c1 |
| Molecular Formula | C20H16N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.673 | Computed by RDKit |
| Heavy Atom Count | 30 | Computed by RDKit |
| Ring Count | 5 | 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 | = | 3300.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |