Details of the Drug

General Information of Drug (ID: DMSGIXK)

Drug Name
BQCA
Synonyms
TBPB; Benzyl quinolone carboxylic acid; M1 muscarinic acetylcholine receptor agonist (Alzherimer's disease); M1mAChRs (neurological disorder), Merck & Co; M1 muscarinic acetylcholine receptor agonist (Alzherimer's disease), Merck & Co
Indication
Disease Entry ICD 11 Status REF
Neurological disorder 6B60 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 309.3
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H15NO4
IUPAC Name
1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Canonical SMILES
COC1=CC=C(C=C1)CN2C=C(C(=O)C3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22)
InChIKey
BZBBTGCKPRSPGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1476756
CAS Number
338747-41-4
TTD ID
D0M2LD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M1 (CHRM1) TTZ9SOR ACM1_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Neurological disorder
ICD Disease Classification 6B60
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 5.59E-01 0.19 0.41
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: 5436).
2 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: 5436).