Compound KY6
Identifiers
- Canonical SMILES:
CN(CCO)c1ccc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N
- IUPAC name:
4-[(Z)-1-cyano-2-{6-[(2-hydroxyethyl)(methyl)amino]-1-benzothiophen-2-yl}ethenyl]benzonitrile - InChi:
InChI=1S/C21H17N3OS/c1-24(8-9-25)19-7-6-17-10-20(26-21(17)12-19)11-18(14-23)16-4-2-15(13-22)3-5-16/h2-7,10-12,25H,8-9H2,1H3/b18-11+
- InChiKey:
WXTHEUULEXARCU-WOJGMQOQSA-N
- SMARTS:
[#6]-[#7](-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6](:[#16]:[#6]:2:[#6]:1)/[#6]=[#6](\[#6]#[#7])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]#[#7]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
146047142
KY6
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7u0y | Feb. 19, 2022 | Rees Huw C., Gogacz Wojciech, Li Nan-Sheng, Koirala Deepak, Piccirilli Joseph A.. 2022. Structural Basis for Fluorescence Activation by Pepper RNA ACS Chemical Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 359.11 g/mol | |||
| HBA | 5 | |||
| HBD | 1 | |||
| HBA + HBD | ||||
| AlogP | 4.27 | |||
| TPSA | 71.05 | |||
| RB | 5 |