| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002177 | 2 |
|
395.445 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H21N7O4S/c16-12-9-14(20-4-19-12)22(5-21-9)15-11(24)10(23)8(26-15)3-27-6-1-7(13(17)25)18-2-6/h4-8,10-11,15,18,23-24H,1-3H2,(H2,17,25)(H2,16,19,20)/t6-,7-,8+,10+,11+,15+/m0/s1 |
| InChI Key | YCTQPGZPXGWTNT-RILBKXJMSA-N |
| SMILES | NC(=O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CN1 |
| Molecular Formula | C15H21N7O4S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -2.023 | Computed by RDKit |
| Heavy Atom Count | 27 | 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 | 174.430 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | Inhibition | = | 1.0 | % | Inhibition of human recombinant DNMT1 at 45 uM | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | Inhibition | = | 42.0 | % | Inhibition of human recombinant DNMT3b2 at 45 uM | CHEMBL1151876 |