| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.003106 | 2 |
|
396.473 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H24N6O4S/c1-18-14-11-15(20-6-19-14)22(7-21-11)10-4-8(12(23)13(10)24)5-27-3-2-9(17)16(25)26/h6-10,12-13,23-24H,2-5,17H2,1H3,(H,25,26)(H,18,19,20) |
| InChI Key | XGJKZONJMINWHU-UHFFFAOYSA-N |
| SMILES | CNc1ncnc2c1ncn2C1CC(CSCCC(N)C(=O)O)C(O)C1O |
| Molecular Formula | C16H24N6O4S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.314 | Computed by RDKit |
| Heavy Atom Count | 27 | 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 | 8 | Computed by RDKit |
| Topological Polar Surface Area | 159.410 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Catechol O-methyltransferase | Inhibition | = | 0.0 | % | Inhibition of Catechol O-methyltransferase at 0.1 mM | CHEMBL1122976 |
| Catechol O-methyltransferase | Inhibition | = | 2.0 | % | Inhibition of Catechol O-methyltransferase at 1.0 mM | CHEMBL1122976 |
| Phenylethanolamine N-methyltransferase | Inhibition | = | 28.0 | % | Inhibition of PNMT at 0.1 mM | CHEMBL1122976 |
| Phenylethanolamine N-methyltransferase | Inhibition | = | 60.0 | % | Inhibition of PNMT at 1.0 mM | CHEMBL1122976 |
| Histamine N-methyltransferase | Inhibition | = | 9.0 | % | Inhibition of Histamine N-methyl-transferase at 0.1 mM | CHEMBL1122976 |
| Histamine N-methyltransferase | Inhibition | = | 42.0 | % | Inhibition of Histamine N-methyl-transferase at 1.0 mM | CHEMBL1122976 |