| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000047 | 2 |
|
310.314 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H18N6O4/c1-2-14-12-16-9(13)6-10(17-12)18(4-15-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,2-3H2,1H3,(H3,13,14,16,17)/t5-,7-,8-,11-/m1/s1 |
| InChI Key | DSGZNQAGMVUXBZ-IOSLPCCCSA-N |
| SMILES | CCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C12H18N6O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.548 | Computed by RDKit |
| Heavy Atom Count | 22 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 151.570 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Phosphoglycerate kinase | IC50 | nM | Inhibition of Trypanosoma brucei Phosphoglycerate kinase (PGK). | CHEMBL1133593 | ||
| Adenosine deaminase | Ki | = | 29800.0 | nM | Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis | CHEMBL1649089 |