| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.004047 | 2 |
|
361.858 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H16ClN5OS/c1-2-24-7-12(14(23)10-3-5-11(17)6-4-10)22-9-21-13-15(18)19-8-20-16(13)22/h3-6,8-9,12H,2,7H2,1H3,(H2,18,19,20) |
| InChI Key | HFFXPMNWWOGMNX-UHFFFAOYSA-N |
| SMILES | CCSCC(C(=O)c1ccc(Cl)cc1)n1cnc2c(N)ncnc21 |
| Molecular Formula | C16H16ClN5OS |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 3.239 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 86.690 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 3A | Inhibition | % | Inhibition of human C-terminal DNMT3A at 20 uM after 1 hr by fluorescence assay | CHEMBL3603802 | ||
| DNA (cytosine-5)-methyltransferase 3A | Inhibition | = | 0.0 | % | Inhibition of human C-terminal DNMT3A at 32 uM after 1 hr by fluorescence assay | CHEMBL3603802 |