Compound J8U
Identifiers
- Canonical SMILES:
CN(C)CCN(C)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N
- InChi:
InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+
- InChiKey:
BCLYGBLOTWSFBR-XSFVSMFZSA-N
- SMARTS:
[#6]-[#7](-[#6])-[#6]-[#6]-[#7](-[#6])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#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
146047143
J8U
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7eon | 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 | 330.18 g/mol | |||
| HBA | 4 | |||
| HBD | 0 | |||
| HBA + HBD | ||||
| AlogP | 3.62 | |||
| TPSA | 54.06 | |||
| RB | 6 |