Compound ROS
Identifiers
- Canonical SMILES:
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1
- IUPAC name:
N-[6-(dimethylamino)-9-phenyl-3H-xanthen-3-ylidene]-N-methylmethanaminium
- InChi:
InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
- InChiKey:
NGSXFKKYKWBNPO-UHFFFAOYSA-N
- SMARTS:
[#6]-[#7](-[#6])-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#8]:[#6]3:[#6]:[#6](:[#6]:[#6]:[#6]-3:[#6]:2-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)=[#7+](-[#6])-[#6]):[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
2762681
CHEMBL1235717
ROS
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 1f1t | May 19, 2000 | Baugh Christopher, Grate Dilârâ, Wilson Charles. 2000. 2.8 Å crystal structure of the malachite green aptamer 1 1Edited by J. A. Doudna Journal of Molecular Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 343.18 g/mol | |||
| HBA | 2 | |||
| HBD | 0 | |||
| HBA + HBD | ||||
| AlogP | 4.30 | |||
| TPSA | 19.39 | |||
| RB | 2 |