Compound O00

Canonical SMILES:

CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1\C=C\c3ccccc3

InChi:

InChI=1S/C19H14F2N2O2/c1-23-17(8-7-12-5-3-2-4-6-12)22-16(19(23)25)11-13-9-14(20)18(24)15(21)10-13/h2-11,24H,1H3/b8-7+,16-11-

SMARTS:

[#6]-[#7]1-[#6](=[#8])/[#6](=[#6]/[#6]2:[#6]:[#6](-[#9]):[#6](-[#8]):[#6](-[#9]):[#6]:2)-[#7]=[#6]-1/[#6]=[#6]/[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
8hzj	Jan. 9, 2023	Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. 2024. Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzj	Jan. 9, 2023	Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. 2024. Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature 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