Compound Q44
Identifiers
- Canonical SMILES:
CC(=O)NC1=NC(=O)c2nc[nH]c2N1
- IUPAC name:
N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide
- InChi:
InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)
- InChiKey:
MXSMRDDXWJSGMC-UHFFFAOYSA-N
- SMARTS:
[#6]-[#6](=[#8])-[#7]-[#6]1:[#7]:[#6](=[#8]):[#6]2:[#7]:[#6]:[#7]:[#6]:2:[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
135432176
CHEMBL1224659
Q44
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6uc7 | 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 | 193.06 g/mol | |||
| HBA | 4 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | -0.40 | |||
| TPSA | 103.53 | |||
| RB | 1 |