| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000770 | 2 |
|
611.124 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C29H31ClN6O5S/c30-29-34-25(31-11-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17)22-26(35-29)36(15-33-22)27-24(38)23(37)21(41-27)14-42-19-12-20(28(39)40)32-13-19/h1-9,15,19-21,23-24,27,32,37-38H,10-14H2,(H,39,40)(H,31,34,35)/t19-,20-,21+,23+,24+,27+/m0/s1 |
| InChI Key | JUNARBZTVSAGMF-ODXIBGGOSA-N |
| SMILES | O=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CN1 |
| Molecular Formula | C29H31ClN6O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.969 | Computed by RDKit |
| Heavy Atom Count | 42 | 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 | = | 2500.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 920.0 | nM | Inhibition of human recombinant DNMT3b2 | CHEMBL1151876 |