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]
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
ChEBI ID
CHEMBL12980
CAS Number
6581-06-2
TTD ID
D02VGM
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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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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) 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.