| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.003079 | 2 |
|
338.393 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H18N6O3S/c14-11-8-12(17-4-16-11)19(5-18-8)13-10(21)9(20)7(22-13)3-23-6-1-15-2-6/h4-7,9-10,13,15,20-21H,1-3H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1 |
| InChI Key | BULDRNZDSMLACQ-QYVSTXNMSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC2CNC2)[C@@H](O)[C@H]1O |
| Molecular Formula | C13H18N6O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -1.267 | Computed by RDKit |
| Heavy Atom Count | 23 | 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 | 131.340 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 44000.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | > | 100000.0 | nM | Inhibition of human recombinant DNMT3b2 | CHEMBL1151876 |