Compound HLV

IUPAC name:

2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine

InChi:

InChI=1S/C14H13NO2/c15-7-8-16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h1-6,9H,7-8,15H2

SMARTS:

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

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
6e1s	July 10, 2018	Connelly Colleen M., Numata Tomoyuki, Boer Robert E., Moon Michelle H., Sinniah Ranu S., Barchi Joseph J., Ferré-D’Amaré Adrian R., Schneekloth John S.. 2019. Synthetic ligands for PreQ1 riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure Nature Communications
6e1t	July 10, 2018	Connelly Colleen M., Numata Tomoyuki, Boer Robert E., Moon Michelle H., Sinniah Ranu S., Barchi Joseph J., Ferré-D’Amaré Adrian R., Schneekloth John S.. 2019. Synthetic ligands for PreQ1 riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure 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	-

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