| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000761 | 7 |
|
385.405 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H15N5O4S/c18-15-14-17(20-10-19-15)22(9-8-11-4-2-1-3-5-11)16(21-14)12-6-7-13(26-12)27(23,24)25/h1-7,10H,8-9H2,(H2,18,19,20)(H,23,24,25) |
| InChI Key | PPLJUKJLSJJJPC-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(-c1ccc(S(=O)(=O)O)o1)n2CCc1ccccc1 |
| Molecular Formula | C17H15N5O4S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.158 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 137.130 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 150000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |