Compound YO3

Canonical SMILES:

CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4ccccc14

IUPAC name:

3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium

InChi:

InChI=1S/C21H19N2O/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/h3-15H,1-2H3/q+1

SMARTS:

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

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
6up0	Oct. 16, 2019	Jeng Sunny C.Y., Trachman Robert J., Weissenboeck Florian, Truong Lynda, Link Katie A., Jepsen Mette D.E., Knutson Jay R., Andersen Ebbe S., Ferré-D'Amaré Adrian R., Unrau Peter J.. 2021. Fluorogenic aptamers resolve the flexibility of RNA junctions using orientation-dependent FRET RNA
6up0	Oct. 16, 2019	Jeng Sunny C.Y., Trachman Robert J., Weissenboeck Florian, Truong Lynda, Link Katie A., Jepsen Mette D.E., Knutson Jay R., Andersen Ebbe S., Ferré-D'Amaré Adrian R., Unrau Peter J.. 2021. Fluorogenic aptamers resolve the flexibility of RNA junctions using orientation-dependent FRET RNA

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