Details of the Drug

General Information of Drug (ID: DMC1WHR)

Drug Name

[3H]QNB

Synonyms

3-Quinuclidinyl benzilate; 6581/6/2; 3-Chinuclidylbenzilate; 3-Quinuclidyl benzilate; 3-quinuclidinylbenzilate; 3-Quinuclidinol benzilate; Ro 2-3308; CHEMBL12980; Benzilic acid, 3-quinuclidinyl ester; (+/-)-QNB; NSC 173698; QNB; EA 2277; CS 4030; BZ; 1-Azabicyclo(222)octan-3-ol, benzilate; Buzz; Agent BZ; 1-azabicyclo[222]octan-3-yl 2-hydroxy-2,2-diphenylacetate; BZ [anticholinergic]; 4478-53-9; NSC170423; Benzilic acid, 3-quinuclidinyl ester, (+-)-; 3-quinuclidinyl-benzilate; [3H]quinuclidinylbenzilate; Benzeneacetic; [3H]quinuclidinylbenzilate

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)

337.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H23NO3
IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate
Canonical SMILES: C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI: InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2
InChIKey: HGMITUYOCPPQLE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 23056
CAS Number: 6581-06-2
TTD ID: D02VGM

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]
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Antagonist	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Muscarinic acetylcholine receptor M1 (CHRM1)	OTKW3E6B	ACM1_HUMAN	Protein Interaction/Cellular Processes	[4]
Muscarinic acetylcholine receptor M2 (CHRM2)	OTUMZ2WR	ACM2_HUMAN	Protein Interaction/Cellular Processes	[4]
Muscarinic acetylcholine receptor M3 (CHRM3)	OTKSD095	ACM3_HUMAN	Protein Interaction/Cellular Processes	[4]
Muscarinic acetylcholine receptor M4 (CHRM4)	OTF0F0FF	ACM4_HUMAN	Protein Interaction/Cellular Processes	[4]
Muscarinic acetylcholine receptor M5 (CHRM5)	OTNQRQGG	ACM5_HUMAN	Protein Interaction/Cellular Processes	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Muscarinic acetylcholine receptor M3 (CHRM3)	DTT	CHRM3	4.61E-07	-0.59	-0.73

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 3260).
2	Interaction of anandamide with the M(1) and M(4) muscarinic acetylcholine receptors. Brain Res. 2001 Oct 5;915(1):70-8.
3	Distinct primary structures, ligand-binding properties and tissue-specific expression of four human muscarinic acetylcholine receptors. EMBO J. 1987 Dec 20;6(13):3923-9.
4	A snake venom inhibitor to muscarinic acetylcholine receptor (mAChR): isolation and interaction with cloned human mAChR. Arch Biochem Biophys. 2000 May 15;377(2):290-5. doi: 10.1006/abbi.2000.1784.