Compound J8X
Identifiers
- Canonical SMILES:
CN(CCO)c1ccc(cc1)\C=C(C#N)\c2oc3ccccc3n2
- InChi:
InChI=1S/C19H17N3O2/c1-22(10-11-23)16-8-6-14(7-9-16)12-15(13-20)19-21-17-4-2-3-5-18(17)24-19/h2-9,12,23H,10-11H2,1H3/b15-12+
- InChiKey:
PARAUTMXYRINAC-NTCAYCPXSA-N
- SMARTS:
[#6]-[#7](-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)/[#6]=[#6](\[#6]#[#7])-[#6]1:[#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
138666781
J8X
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7eoo | 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 | 319.13 g/mol | |||
| HBA | 5 | |||
| HBD | 1 | |||
| HBA + HBD | ||||
| AlogP | 3.32 | |||
| TPSA | 73.29 | |||
| RB | 5 |