Details of the Drug

General Information of Drug (ID: DMSA6IY)

Drug Name

arecaidine propargyl ester

Synonyms

Arecaidine propargyl ester; 35516-99-5; NCGC00015006-01; Lopac-A-140; AC1L1D7L; AC1Q62JO; Lopac0_000136; GTPL295; CHEMBL128365; SCHEMBL13184690; CTK1B6885; CHEBI:92418; DTXSID30274358; SPHRJZBOFYIKMC-UHFFFAOYSA-N; prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate; 2-Propynyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate; ZINC25720839; AKOS030566155; CCG-204231; NCGC00015006-03; NCGC00162072-01; NCGC00015006-04; NCGC00162072-02; NCGC00015006-02; L000114; BRD-K23922020-075-01-1; prop-2-ynyl 1-methyl-5,6-dihydro-2H-pyridin

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)

179.22

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H13NO2
IUPAC Name: prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
Canonical SMILES: CN1CCC=C(C1)C(=O)OCC#C
InChI: InChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3
InChIKey: SPHRJZBOFYIKMC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2229
ChEBI ID: CHEBI:92418
CAS Number: 35516-99-5
TTD ID: D0I9LU

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	[2]

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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: 295).
2	Positive cooperativity of acetylcholine and other agonists with allosteric ligands on muscarinic acetylcholine receptors. Mol Pharmacol. 1997 Jul;52(1):172-9.