| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002121 | 2 |
|
366.447 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H22N6O3S/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(24-15)5-25-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H2,16,18,19)/t8-,9-,11-,12-,15-/m1/s1 |
| InChI Key | KRSALZDJVWCEKY-NENBDWHOSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H]2CCCN2)[C@@H](O)[C@H]1O |
| Molecular Formula | C15H22N6O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.487 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 131.340 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 31000.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 21000.0 | nM | Inhibition of human recombinant DNMT3b2 | CHEMBL1151876 |