| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000171 | 7 |
|
398.363 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H19N6O3P/c19-16-15-17(22-11-21-16)24(18(23-15)20-7-8-28(25,26)27)10-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,11H,7-8,10H2,(H,20,23)(H2,19,21,22)(H2,25,26,27) |
| InChI Key | DJEKVCSSPWBZSO-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1nc(NCCP(=O)(O)O)n2Cc1ccc2ccccc2c1 |
| Molecular Formula | C18H19N6O3P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.200 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 139.180 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 35000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |