| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001816 | 2 |
|
430.874 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H19ClN6O5S/c16-15-20-11(17)8-12(21-15)22(4-19-8)13-10(24)9(23)7(27-13)3-28-5-1-6(14(25)26)18-2-5/h4-7,9-10,13,18,23-24H,1-3H2,(H,25,26)(H2,17,20,21)/t5-,6-,7+,9+,10+,13+/m0/s1 |
| InChI Key | XYVFEOCPVYQHOJ-SQGKICNMSA-N |
| SMILES | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O |
| Molecular Formula | C15H19ClN6O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.771 | 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 | 5 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 168.640 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 820.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 1900.0 | nM | Inhibition of human recombinant DNMT3b2 | CHEMBL1151876 |