Compound J93
Identifiers
- Canonical SMILES:
CN(CCO)c1sc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N
- InChi:
InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+
- InChiKey:
RIGJCKIIBUZTCX-OVCLIPMQSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
146047141
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7eop | April 22, 2021 | Huang Kaiyi, Chen Xianjun, Li Chunyan, Song Qianqian, Li Huiwen, Zhu Linyong, Yang Yi, Ren Aiming. . Structure-based investigation of fluorogenic Pepper aptamer Nature Chemical Biology |
| 7zj4 | April 8, 2022 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 365.07 g/mol | |||
| HBA | 6 | |||
| HBD | 1 | |||
| HBA + HBD | ||||
| AlogP | 4.33 | |||
| TPSA | 71.05 | |||
| RB | 5 |