| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000193 | 2 |
|
247.214 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H9N5O3/c1-6(2-16)18-7(3-17)15-5-14-8-9(11)12-4-13-10(8)15/h2-5,7H,1H2,(H2,11,12,13) |
| InChI Key | VYBXRVWOQQROQZ-UHFFFAOYSA-N |
| SMILES | C=C(C=O)OC(C=O)n1cnc2c(N)ncnc21 |
| Molecular Formula | C10H9N5O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.165 | Computed by RDKit |
| Heavy Atom Count | 18 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 112.990 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosylhomocysteinase | Ki | = | 0.5 | nM | Compound was tested for inhibition of S-adenosyl homocysteine (SAH) hydrolase. | CHEMBL1150546 |
| Vero | IC50 | = | 11.5 | ug.mL-1 | Compound was tested for antiviral activity against vaccinia virus in Vero cells. | CHEMBL1150546 |
| L929 | IC50 | = | 8.9 | ug.mL-1 | Compound was tested for antiviral activity against vesicular stomatitis virus (VSV) in L929 cells. | CHEMBL1150546 |
| Adenosine deaminase | Ki | = | 4000.0 | nM | Inhibitory constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined before heating | CHEMBL1121634 |