| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002702 | 2 |
|
366.447 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H22N6O3S/c1-20-3-2-8(4-20)25-5-9-11(22)12(23)15(24-9)21-7-19-10-13(16)17-6-18-14(10)21/h6-9,11-12,15,22-23H,2-5H2,1H3,(H2,16,17,18)/t8-,9-,11-,12-,15-/m1/s1 |
| InChI Key | GNEGVTFJIGGNMX-NENBDWHOSA-N |
| SMILES | CN1CC[C@@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C1 |
| Molecular Formula | C15H22N6O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.535 | 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 | 3 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 122.550 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | > | 10000.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | Inhibition | = | 32.0 | % | Inhibition of human recombinant DNMT3b2 at 45 uM | CHEMBL1151876 |