| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001622 | 2 |
|
410.456 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H22N6O5S/c1-21-3-7(2-8(21)16(25)26)28-4-9-11(23)12(24)15(27-9)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,15,23-24H,2-4H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8-,9+,11+,12?,15+/m0/s1 |
| InChI Key | IEBDFAUMOQPAOE-BFBXQKNBSA-N |
| SMILES | CN1C[C@@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@@H]2O)C[C@H]1C(=O)O |
| Molecular Formula | C16H22N6O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -1.082 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 159.850 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | > | 100000.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 11000.0 | nM | Inhibition of human recombinant DNMT3b2 | CHEMBL1151876 |