| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002156 | 2 |
|
414.444 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H22N6O6S/c16-8(15(24)25)1-2-28(26,27)4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19) |
| InChI Key | WEJCSEDKUUEPSC-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1ncn2C1CC(CS(=O)(=O)CCC(N)C(=O)O)C(O)C1O |
| Molecular Formula | C15H22N6O6S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -2.092 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 207.540 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Catechol O-methyltransferase | Inhibition | = | 3.0 | % | Inhibition of Catechol O-methyltransferase at 0.1 mM | CHEMBL1122976 |
| Catechol O-methyltransferase | Inhibition | = | 10.0 | % | Inhibition of Catechol O-methyltransferase at 1.0 mM | CHEMBL1122976 |
| Phenylethanolamine N-methyltransferase | Inhibition | = | 0.0 | % | Inhibition of PNMT at 0.1 mM | CHEMBL1122976 |
| Phenylethanolamine N-methyltransferase | Inhibition | = | 34.0 | % | Inhibition of PNMT at 1.0 mM | CHEMBL1122976 |
| Histamine N-methyltransferase | Inhibition | = | 28.0 | % | Inhibition of Histamine N-methyl-transferase at 0.1 mM | CHEMBL1122976 |
| Histamine N-methyltransferase | Inhibition | = | 35.0 | % | Inhibition of Histamine N-methyl-transferase at 1.0 mM | CHEMBL1122976 |