| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000185 | 7 |
|
394.372 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H23N6O4P/c1-16(2,7-21(3)4)8-22-14(10-5-6-11(26-10)27(23,24)25)20-12-13(17)18-9-19-15(12)22/h5-6,9H,7-8H2,1-4H3,(H2,17,18,19)(H2,23,24,25) |
| InChI Key | OFAGXAYVZXNPTF-UHFFFAOYSA-N |
| SMILES | CN(C)CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21 |
| Molecular Formula | C16H23N6O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.059 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 143.530 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | > | 10000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |
| Fructose-1,6-bisphosphatase | Inhibition | > | 25.0 | % | Inhibition of human liver FBPase expressed in Escherichia coli at 10 uM by spectrophotometry | CHEMBL1138458 |