| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001049 | 2 |
|
534.595 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C23H30N6O7S/c1-34-13-5-12(6-14(7-13)35-2)8-25-20-17-21(27-10-26-20)29(11-28-17)22-19(31)18(30)16(36-22)9-37-4-3-15(24)23(32)33/h5-7,10-11,15-16,18-19,22,30-31H,3-4,8-9,24H2,1-2H3,(H,32,33)(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1 |
| InChI Key | DXYJRMVVNIFQRU-SYDIUPFYSA-N |
| SMILES | COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]2O)cc(OC)c1 |
| Molecular Formula | C23H30N6O7S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 0.610 | Computed by RDKit |
| Heavy Atom Count | 37 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 13 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 12 | Computed by RDKit |
| Topological Polar Surface Area | 187.100 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 18000.0 | nM | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 900.0 | nM | Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |