| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001959 | 7 |
|
366.318 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H19N6O4P/c1-14(2,3)6-20-11(7-4-5-8(24-7)25(21,22)23)17-9-10(15)18-13(16)19-12(9)20/h4-5H,6H2,1-3H3,(H2,21,22,23)(H4,15,16,18,19) |
| InChI Key | UMNRCQLLGMQBGC-UHFFFAOYSA-N |
| SMILES | CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)nc(N)nc21 |
| Molecular Formula | C14H19N6O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.100 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 166.310 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 5500.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |