Compound J8F

Canonical SMILES:

CN(CCO)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N

InChi:

InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+

SMARTS:

[#6]-[#7](-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)/[#6]=[#6](\[#6]#[#7])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]#[#7]

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
7eog	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
7eoh	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
7eoi	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
7eoj	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
7szu	Nov. 29, 2021	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

Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
MW	≤ 500 g/mol	-	-
AlogP	≤ 5	-	≤ 3
HBA	≤ 10	-	-
HBD	≤ 5	-	-
(HBA + HBD)	-	≤ 12	-
TPSA	-	≤ 140 Å²	≥ 75 Å²
RB	-	≤ 10	-

HARIBOSS