| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.003622 | 2 |
|
383.430 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H21N5O5S/c16-7-1-3-18-13-10(7)19-6-20(13)14-12(22)11(21)9(25-14)5-26-4-2-8(17)15(23)24/h1,3,6,8-9,11-12,14,21-22H,2,4-5,17H2,(H2,16,18)(H,23,24)/t8?,9-,11-,12-,14-/m1/s1 |
| InChI Key | RSRCFARQVZZYKV-QZBYRPAYSA-N |
| SMILES | Nc1ccnc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O |
| Molecular Formula | C15H21N5O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.832 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 169.740 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 45000.0 | nM | Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 45000.0 | nM | Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells | CHEMBL1151871 |