Details of the Drug

General Information of Drug (ID: DML3AZG)

Drug Name

McN-A-343

Synonyms

McN-A-343; 55-45-8; MCN A-343 chloride; McN-A 343; MCN A-343; UNII-CW55R761RE; (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium chloride; CW55R761RE; A 343; 4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium Chloride; 2-Butyn-1-aminium, 4-((((3-chlorophenyl)amino)carbonyl)oxy)-N,N,N-trimethyl-, chloride; Carbanilic acid, m-chloro-, ester with (4-hydroxy-2-butynyl)trimethylammonium chloride; Butyl-1-aminium, 4-((((3-chlorophenyl)amino)carbonyl)oxy)-N,N,N-trimethyl-, chloride

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

317.2

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C14H18Cl2N2O2
IUPAC Name: 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium;chloride
Canonical SMILES: C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl.[Cl-]
InChI: InChI=1S/C14H17ClN2O2.ClH/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13;/h6-8,11H,9-10H2,1-3H3;1H
InChIKey: CXFZFEJJLNLOTA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5926
CAS Number: 55-45-8
TTD ID: D02BOW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor (CHRM)	TTOXS3C	NOUNIPROTAC	Agonist	[2]
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Agonist	[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	Drug Response	[4]
Muscarinic acetylcholine receptor M3 (CHRM3)	OTKSD095	ACM3_HUMAN	Drug Response	[4]
Muscarinic acetylcholine receptor M4 (CHRM4)	OTF0F0FF	ACM4_HUMAN	Protein Interaction/Cellular Processes	[5]

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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	International Union of Basic and Clinical Pharmacology. XC. multisite pharmacology: recommendations for the nomenclature of receptor allosterism and allosteric ligands. Pharmacol Rev. 2014 Oct;66(4):918-47.
2	Pharmacological characterization of the M1 muscarinic receptors expressed in murine fibroblast B82 cells. J Pharmacol Exp Ther. 1989 Feb;248(2):661-70.
3	Human muscarinic receptors expressed in A9L and CHO cells: activation by full and partial agonists. Br J Pharmacol. 1995 Mar;114(6):1241-9.
4	Positive cooperativity of acetylcholine and other agonists with allosteric ligands on muscarinic acetylcholine receptors. Mol Pharmacol. 1997 Jul;52(1):172-9.
5	Interaction studies of multiple binding sites on m4 muscarinic acetylcholine receptors. Mol Pharmacol. 2006 Aug;70(2):736-46. doi: 10.1124/mol.106.024711. Epub 2006 May 18.