| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.002963 | 2 |
|
400.417 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H20N6O6S/c15-6(14(23)24)1-2-27(25)3-7-9(21)10(22)13(26-7)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-,27?/m1/s1 |
| InChI Key | UCALNDAYBFUTCI-WNJUMWOLSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S+]([O-])CCC(N)C(=O)O)[C@@H](O)[C@H]1O |
| Molecular Formula | C14H20N6O6S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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| Calculated Properties | ||
|---|---|---|
| logP | -2.422 | Computed by RDKit |
| Heavy Atom Count | 27 | 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 | 205.690 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Catechol O-methyltransferase | Inhibition | = | 14.0 | % | Inhibition of Catechol O-methyltransferase at 0.1 mM | CHEMBL1122976 |
| Catechol O-methyltransferase | Inhibition | = | 42.0 | % | Inhibition of Catechol O-methyltransferase at 1.0 mM | CHEMBL1122976 |
| Phenylethanolamine N-methyltransferase | Inhibition | = | 10.0 | % | Inhibition of PNMT at 0.1 mM | CHEMBL1122976 |
| Phenylethanolamine N-methyltransferase | Inhibition | = | 22.0 | % | 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 | = | 9.0 | % | Inhibition of Histamine N-methyl-transferase at 1.0 mM | CHEMBL1122976 |