Compound QEU

IUPAC name:

4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol

InChi:

InChI=1S/C18H26N4O3/c1-24-16-11-14-15(12-17(16)25-2)19-13-20-18(14)22-8-6-21(7-9-22)5-3-4-10-23/h11-13,23H,3-10H2,1-2H3

SMARTS:

[#6]-[#8]-[#6]1:[#6]:[#6]2:[#7]:[#6]:[#7]:[#6](-[#7]3-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]-[#6]-[#8])-[#6]-[#6]-3):[#6]:2:[#6]:[#6]:1-[#8]-[#6]

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
8d5o	June 5, 2022	Menichelli Elena, Lam Bianca J., Wang Yu, Wang Vivian S., Shaffer Jennifer, Tjhung Katrina F., Bursulaya Badry, Nguyen Truc Ngoc, Vo Todd, Alper Phillip B, McAllister Christopher S, Jones David H., Spraggon Glen, Michellys Pierre-Yves, Joslin John, Joyce Gerald F., Rogers Jeff. 2022. Discovery of small molecules that target a tertiary-structured RNA Proceedings of the National Academy of Sciences
8d5o	June 5, 2022	Menichelli Elena, Lam Bianca J., Wang Yu, Wang Vivian S., Shaffer Jennifer, Tjhung Katrina F., Bursulaya Badry, Nguyen Truc Ngoc, Vo Todd, Alper Phillip B, McAllister Christopher S, Jones David H., Spraggon Glen, Michellys Pierre-Yves, Joslin John, Joyce Gerald F., Rogers Jeff. 2022. Discovery of small molecules that target a tertiary-structured RNA Proceedings of the National Academy of Sciences

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