| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000866 | 7 |
|
415.368 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H18N5O6PS/c1-7(2)6-19-12(8-4-5-9(25-8)26(20,21)22)16-10-11(15)17-14(18-13(10)19)27(3,23)24/h4-5,7H,6H2,1-3H3,(H2,15,17,18)(H2,20,21,22) |
| InChI Key | IWSAOTAJYFXIND-UHFFFAOYSA-N |
| SMILES | CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)nc(S(C)(=O)=O)nc21 |
| Molecular Formula | C14H18N5O6PS |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.531 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 174.430 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 28000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |