| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.002124 | 2 |
|
367.366 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H21N7O5/c15-6(14(24)25)1-2-17-3-7-9(22)10(23)13(26-7)21-5-20-8-11(16)18-4-19-12(8)21/h4-7,9-10,13,17,22-23H,1-3,15H2,(H,24,25)(H2,16,18,19)/t6?,7-,9-,10-,13-/m1/s1 |
| InChI Key | WSOGVCAFRBSBRE-ZRURSIFKSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCCC(N)C(=O)O)[C@@H](O)[C@H]1O |
| Molecular Formula | C14H21N7O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -2.581 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 194.660 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Catechol O-methyltransferase | Inhibition | = | 0.0 | % | Inhibition of catechol O-methyltransferase (unknown origin) using 1 mM SAM as substrate at 0.1 mM | CHEMBL3272009 |
| Catechol O-methyltransferase | Inhibition | = | 12.0 | % | Inhibition of catechol O-methyltransferase (unknown origin) using 1 mM SAM as substrate at 0.6 mM | CHEMBL3272009 |
| Catechol O-methyltransferase | Inhibition | = | 20.0 | % | Inhibition of catechol O-methyltransferase (unknown origin) using 1 mM SAM as substrate at 1.2 mM | CHEMBL3272009 |
| Unchecked | Inhibition | = | 20.0 | % | Inhibition of tRNA-methyltransferase (unknown origin) using 0.1 mM SAM and 40 ug tRNA as substrate at 0.1 mM | CHEMBL3272009 |
| Unchecked | Inhibition | = | 61.0 | % | Inhibition of tRNA-methyltransferase (unknown origin) using 0.1 mM SAM and 40 ug tRNA as substrate at 1 mM | CHEMBL3272009 |
| Unchecked | Ki | = | 350000.0 | nM | Inhibition of tRNA-methyltransferase (unknown origin) using 0.1 mM SAM and 40 ug tRNA as substrate by Dixon plot analysis | CHEMBL3272009 |