Compound X5R

Canonical SMILES:

COC(=O)\C=C\C1=NC(=C\c2cc(F)c(O)c(F)c2)/C(=O)N1C

IUPAC name:

methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate

InChi:

InChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7-

SMARTS:

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

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
8eyu	Oct. 28, 2022	Passalacqua Luiz F. M., Starich Mary R., Link Katie A., Wu Jiahui, Knutson Jay R., Tjandra Nico, Jaffrey Samie R., Ferré-D’Amaré Adrian R.. 2023. Co-crystal structures of the fluorogenic aptamer Beetroot show that close homology may not predict similar RNA architecture Nature Communications
8eyu	Oct. 28, 2022	Passalacqua Luiz F. M., Starich Mary R., Link Katie A., Wu Jiahui, Knutson Jay R., Tjandra Nico, Jaffrey Samie R., Ferré-D’Amaré Adrian R.. 2023. Co-crystal structures of the fluorogenic aptamer Beetroot show that close homology may not predict similar RNA architecture Nature Communications

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