Compound QW4

Canonical SMILES:

CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14

IUPAC name:

2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium

InChi:

InChI=1S/C21H19N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-13H,14H2,1-2H3/q+1

SMARTS:

[#6]-[#7]1-[#6]=[#6]/[#6](=[#6]\[#6]2:[#16]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#7+]:2-[#6]-[#6](-[#6])=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
6v9d	Dec. 13, 2019	Trachman Robert J., Cojocaru Razvan, Wu Di, Piszczek Grzegorz, Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. 2020. Structure-Guided Engineering of the Homodimeric Mango-IV Fluorescence Turn-on Aptamer Yields an RNA FRET Pair Structure
6v9d	Dec. 13, 2019	Trachman Robert J., Cojocaru Razvan, Wu Di, Piszczek Grzegorz, Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. 2020. Structure-Guided Engineering of the Homodimeric Mango-IV Fluorescence Turn-on Aptamer Yields an RNA FRET Pair Structure
6v9d	Dec. 13, 2019	Trachman Robert J., Cojocaru Razvan, Wu Di, Piszczek Grzegorz, Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. 2020. Structure-Guided Engineering of the Homodimeric Mango-IV Fluorescence Turn-on Aptamer Yields an RNA FRET Pair Structure

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