Compound EKM

Canonical SMILES:

C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c4ccccc14

IUPAC name:

1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium

InChi:

InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+

SMARTS:

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

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
6c64	Jan. 17, 2018	Trachman Robert J., Abdolahzadeh Amir, Andreoni Alessio, Cojocaru Razvan, Knutson Jay R., Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. 2018. Crystal Structures of the Mango-II RNA Aptamer Reveal Heterogeneous Fluorophore Binding and Guide Engineering of Variants with Improved Selectivity and Brightness Biochemistry
6c64	Jan. 17, 2018	Trachman Robert J., Abdolahzadeh Amir, Andreoni Alessio, Cojocaru Razvan, Knutson Jay R., Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. 2018. Crystal Structures of the Mango-II RNA Aptamer Reveal Heterogeneous Fluorophore Binding and Guide Engineering of Variants with Improved Selectivity and Brightness Biochemistry

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