| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001814 | 2 |
|
488.570 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H28N6O5S/c23-14(22(31)32)7-9-34-10-15-17(29)18(30)21(33-15)28-12-27-16-19(25-11-26-20(16)28)24-8-6-13-4-2-1-3-5-13/h1-5,11-12,14-15,17-18,21,29-30H,6-10,23H2,(H,31,32)(H,24,25,26)/t14?,15-,17-,18-,21-/m1/s1 |
| InChI Key | VONHOFVDOPIQRY-BWZSZYTASA-N |
| SMILES | NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O |
| Molecular Formula | C22H28N6O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.635 | Computed by RDKit |
| Heavy Atom Count | 34 | 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 | 11 | Computed by RDKit |
| Topological Polar Surface Area | 168.640 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 27000.0 | nM | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 2000.0 | nM | Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |