| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000405 | 2 |
|
599.113 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C28H31ClN6O5S/c29-28-33-24(31-12-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17)21-25(34-28)35(15-32-21)26-23(37)22(36)20(40-26)14-41-13-11-19(30)27(38)39/h1-9,15,19-20,22-23,26,36-37H,10-14,30H2,(H,38,39)(H,31,33,34)/t19?,20-,22-,23-,26-/m1/s1 |
| InChI Key | AJASNJHKLZFEOV-RLOJTGAKSA-N |
| SMILES | NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4ccc(-c5ccccc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)O |
| Molecular Formula | C28H31ClN6O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.956 | Computed by RDKit |
| Heavy Atom Count | 41 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 12 | 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 | = | 6700.0 | nM | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 29000.0 | nM | Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |