| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.001385 | 2 |
|
416.416 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H20N6O7S/c15-6(14(23)24)1-2-28(25,26)3-7-9(21)10(22)13(27-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7-,9-,10-,13?/m1/s1 |
| InChI Key | NUBHDZKYWTVIHP-PQGVVGMGSA-N |
| SMILES | Nc1ncnc2c1ncn2C1O[C@H](CS(=O)(=O)CCC(N)C(=O)O)[C@@H](O)[C@H]1O |
| Molecular Formula | C14H20N6O7S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -2.756 | 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 | 7 | Computed by RDKit |
| Topological Polar Surface Area | 216.770 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Catechol O-methyltransferase | Inhibition | = | 8.0 | % | Inhibition of Catechol O-methyltransferase at 0.1 mM | CHEMBL1122976 |
| Catechol O-methyltransferase | Inhibition | = | 45.0 | % | Inhibition of Catechol O-methyltransferase at 1.0 mM | CHEMBL1122976 |
| Phenylethanolamine N-methyltransferase | Inhibition | = | 13.0 | % | Inhibition of PNMT at 0.1 mM | CHEMBL1122976 |
| Phenylethanolamine N-methyltransferase | Inhibition | = | 17.0 | % | Inhibition of PNMT at 1.0 mM | CHEMBL1122976 |
| Histamine N-methyltransferase | Inhibition | = | 0.0 | % | Inhibition of Histamine N-methyl-transferase at 0.1 mM | CHEMBL1122976 |
| Histamine N-methyltransferase | Inhibition | = | 10.0 | % | Inhibition of Histamine N-methyl-transferase at 1.0 mM | CHEMBL1122976 |