| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000135 | 2 |
|
576.679 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C29H32N6O5S/c36-24-22(14-41-20-12-21(29(38)39)31-13-20)40-28(25(24)37)35-16-34-23-26(32-15-33-27(23)35)30-11-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-22,24-25,28,31,36-37H,10-14H2,(H,38,39)(H,30,32,33)/t20-,21-,22+,24+,25+,28+/m0/s1 |
| InChI Key | IEFYFVPAOMYINX-OGFANMSHSA-N |
| SMILES | O=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)CN1 |
| Molecular Formula | C29H32N6O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.315 | Computed by RDKit |
| Heavy Atom Count | 41 | Computed by RDKit |
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| Topological Polar Surface Area | 154.650 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 3700.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 260.0 | nM | Inhibition of human recombinant DNMT3b2 | CHEMBL1151876 |