| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002703 | 2 |
|
366.447 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H22N6O3S/c16-7-2-1-3-9(7)25-4-8-11(22)12(23)15(24-8)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,15,22-23H,1-4,16H2,(H2,17,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1 |
| InChI Key | AZMZTOYPCSDNPY-IBCGMDAMSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CCC[C@@H]2N)[C@@H](O)[C@H]1O |
| Molecular Formula | C15H22N6O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.359 | 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 | 4 | Computed by RDKit |
| Topological Polar Surface Area | 145.330 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 94000.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 66000.0 | nM | Inhibition of human recombinant DNMT3b2 | CHEMBL1151876 |