| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000444 | 2 |
|
564.668 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C28H32N6O5S/c29-20(28(37)38)11-13-40-14-21-23(35)24(36)27(39-21)34-16-33-22-25(31-15-32-26(22)34)30-12-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-21,23-24,27,35-36H,10-14,29H2,(H,37,38)(H,30,31,32)/t20?,21-,23-,24-,27-/m1/s1 |
| InChI Key | WZMUJUUYKWVGEE-FOYDDCNASA-N |
| SMILES | NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O |
| Molecular Formula | C28H32N6O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 2.302 | Computed by RDKit |
| Heavy Atom Count | 40 | 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 | = | 5400.0 | nM | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 600.0 | nM | Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 5400.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 600.0 | nM | Inhibition of human recombinant DNMT3b2 at 45 uM | CHEMBL1151876 |