| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002471 | 2 |
|
430.512 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H22N6O5S2/c1-27-15-19-11(17)8-12(20-15)21(5-18-8)13-10(23)9(22)7(26-13)4-28-3-2-6(16)14(24)25/h5-7,9-10,13,22-23H,2-4,16H2,1H3,(H,24,25)(H2,17,19,20)/t6?,7-,9-,10-,13-/m1/s1 |
| InChI Key | FZNNAUXTFHPMLS-ZRURSIFKSA-N |
| SMILES | CSc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C15H22N6O5S2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.715 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 12 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 182.630 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 216000.0 | nM | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 500000.0 | nM | Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |