| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.003248 | 2 |
|
385.406 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H19N7O5S/c14-5(13(23)24)1-2-26-3-6-8(21)9(22)12(25-6)20-11-7(18-19-20)10(15)16-4-17-11/h4-6,8-9,12,21-22H,1-3,14H2,(H,23,24)(H2,15,16,17)/t5?,6-,8-,9-,12-/m1/s1 |
| InChI Key | ZTAQMRJGWYNIJC-NRJACJQQSA-N |
| SMILES | Nc1ncnc2c1nnn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O |
| Molecular Formula | C13H19N7O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -2.042 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 195.520 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 8000.0 | nM | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 3000.0 | nM | Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |