| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000518 | 2 |
|
475.531 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H25N7O5S/c21-12(20(30)31)3-6-33-8-13-15(28)16(29)19(32-13)27-10-26-14-17(24-9-25-18(14)27)23-7-11-1-4-22-5-2-11/h1-2,4-5,9-10,12-13,15-16,19,28-29H,3,6-8,21H2,(H,30,31)(H,23,24,25)/t12?,13-,15-,16-,19-/m1/s1 |
| InChI Key | VQOWPWAOTNFGDX-XTMLTMLVSA-N |
| SMILES | NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccncc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O |
| Molecular Formula | C20H25N7O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.012 | Computed by RDKit |
| Heavy Atom Count | 33 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| Topological Polar Surface Area | 181.530 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 22000.0 | nM | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 3600.0 | nM | Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |