Details of the Drug

General Information of Drug (ID: DMZJQC0)

Drug Name

[18F](R,R)-quinuclidinyl-4-fluoromethyl-benzilate

Synonyms

(R,R)-quinuclidinyl-4-[18F]-fluoromethyl-benzilate; (R,R)-quinuclidinyl-4-[18F]-fluoromethylbenzilate(PET ligand); [18F]-FMeQNB; (R,R)-[18F]-FMeQNB

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

368.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H24FNO3
IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-((18F)fluoranylmethyl)phenyl]-2-hydroxy-2-phenylacetate
Canonical SMILES: C1CN2CCC1[C@H](C2)OC(=O)[C@@](C3=CC=CC=C3)(C4=CC=C(C=C4)C[18F])O
InChI: InChI=1S/C22H24FNO3/c23-14-16-6-8-19(9-7-16)22(26,18-4-2-1-3-5-18)21(25)27-20-15-24-12-10-17(20)11-13-24/h1-9,17,20,26H,10-15H2/t20-,22+/m0/s1/i23-1
InChIKey: WYNSCFORRAXQPA-IFWCHYDGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor (CHRM)	TTOXS3C	NOUNIPROTAC	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3275).
2	In vivo muscarinic binding selectivity of (R,S)- and (R,R)-[18F]-fluoromethyl QNB. Bioorg Med Chem. 1997 Aug;5(8):1555-67.