| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000716 | 7 |
|
420.193 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H16Cl2N5O4P/c1-14(2,3)4-21-11-8(10(17)18-5-19-11)20-12(21)9-6(15)7(16)13(25-9)26(22,23)24/h5H,4H2,1-3H3,(H2,17,18,19)(H2,22,23,24) |
| InChI Key | CISVPKKQISQGRC-UHFFFAOYSA-N |
| SMILES | CC(C)(C)Cn1c(-c2oc(P(=O)(O)O)c(Cl)c2Cl)nc2c(N)ncnc21 |
| Molecular Formula | C14H16Cl2N5O4P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.824 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 140.290 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Fructose-1,6-bisphosphatase | IC50 | = | 13000.0 | nM | Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry | CHEMBL1138458 |