| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000019 | 7 |
|
309.222 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H12N5O4P/c1-2-16-10(6-3-4-7(20-6)21(17,18)19)15-8-9(12)13-5-14-11(8)16/h3-5H,2H2,1H3,(H2,12,13,14)(H2,17,18,19) |
| InChI Key | TUCOSIRVDGBMGI-UHFFFAOYSA-N |
| SMILES | CCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21 |
| Molecular Formula | C11H12N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.491 | Computed by RDKit |
| Heavy Atom Count | 21 | 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 | 3 | 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 | = | 1800.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |