Compound CMG
Identifiers
- Canonical SMILES:
Nc1nc2[nH]cnc2c(OCC3CCCCC3)n1
- IUPAC name:
6-(cyclohexylmethoxy)-9H-purin-2-amine
- InChi:
InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
- InChiKey:
MWGXGTJJAOZBNW-UHFFFAOYSA-N
- SMARTS:
[#7]-[#6]1:[#7]:[#6]2:[#7]:[#6]:[#7]:[#6]:2:[#6](-[#8]-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
4564
CHEMBL269881
CMG
DB02407
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6uc9 | Sept. 15, 2019 | Matyjasik Michal M., Hall Simone D., Batey Robert T.. 2020. High Affinity Binding of N2-Modified Guanine Derivatives Significantly Disrupts the Ligand Binding Pocket of the Guanine Riboswitch Molecules |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 247.14 g/mol | |||
| HBA | 5 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 1.89 | |||
| TPSA | 89.71 | |||
| RB | 3 |