Compound J8R
Identifiers
- Canonical SMILES:
CN(CCO)c1ccc(cn1)\C=C(/C#N)c2ccc(cc2)C#N
- InChi:
InChI=1S/C18H16N4O/c1-22(8-9-23)18-7-4-15(13-21-18)10-17(12-20)16-5-2-14(11-19)3-6-16/h2-7,10,13,23H,8-9H2,1H3/b17-10+
- InChiKey:
MMFJPNCXBGQMOQ-LICLKQGHSA-N
- SMARTS:
[#6]-[#7](-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#7]: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
156025052
J8R
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7eom | April 22, 2021 | Huang Kaiyi, Chen Xianjun, Li Chunyan, Song Qianqian, Li Huiwen, Zhu Linyong, Yang Yi, Ren Aiming. 2021. Structure-based investigation of fluorogenic Pepper aptamer Nature Chemical Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 304.13 g/mol | |||
| HBA | 5 | |||
| HBD | 1 | |||
| HBA + HBD | ||||
| AlogP | 2.45 | |||
| TPSA | 83.94 | |||
| RB | 5 |