| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002563 | 2 |
|
410.456 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8-,9+,11+,12+,15+/m0/s1 |
| InChI Key | PPAKVYRRHNXOLG-TVDBPQCTSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O |
| Molecular Formula | C16H22N6O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -1.034 | 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 | = | 8000.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 1500.0 | nM | Inhibition of human recombinant DNMT3b2 | CHEMBL1151876 |