Details of the Drug

General Information of Drug (ID: DM5L7D3)

Drug Name

[3H]oxotremorine-M

Synonyms

Oxotremorine M; oxotremorine-M; CHEBI:38322; N,N,N-trimethyl-4-(2-oxopyrrolidin-1-yl)but-2-yn-1-aminium; 63939-65-1; trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium; N,N,N-Trimethyl-4-(2-oxo-1-pyrrolidinyl)-2-butyn-1-aminium; 2-Butyn-1-aminium, N,N,N-trimethyl-4-(2-oxo-1-pyrrolidinyl)-; CHEMBL23957; Tocris-1067; Spectrum_001982; OXO-M; Lopac-O-100; AC1L1ILG; AC1Q6FK0; Lopac0_000954; GTPL303; KBioSS_002548; CHEMBL44674; DivK1c_000379; SCHEMBL4542695; GTPL8595; KBio2_005107; KBio2_002539; KBio1_000379

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)

195.28

Logarithm of the Partition Coefficient (xlogp)

-0.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C11H19N2O+
IUPAC Name: trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium
Canonical SMILES: C[N+](C)(C)CC#CCN1CCCC1=O
InChI: InChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1
InChIKey: CANZROMYQDHYHR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4629
ChEBI ID: CHEBI:38322
CAS Number: 63939-65-1
TTD ID: D0G4CG

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Breast cancer anti-estrogen resistance protein 1 (BCAR1)	OTKT2C2N	BCAR1_HUMAN	Post-Translational Modifications	[3]
Focal adhesion kinase 1 (PTK2)	OT3Q1JDY	FAK1_HUMAN	Post-Translational Modifications	[3]
Muscarinic acetylcholine receptor M1 (CHRM1)	OTKW3E6B	ACM1_HUMAN	Drug Response	[2]
Muscarinic acetylcholine receptor M2 (CHRM2)	OTUMZ2WR	ACM2_HUMAN	Drug Response	[2]
Muscarinic acetylcholine receptor M3 (CHRM3)	OTKSD095	ACM3_HUMAN	Drug Response	[2]
Muscarinic acetylcholine receptor M4 (CHRM4)	OTF0F0FF	ACM4_HUMAN	Drug Response	[2]
Paxillin (PXN)	OTVMMUOF	PAXI_HUMAN	Post-Translational Modifications	[3]
Protein c-Fos (FOS)	OTJBUVWS	FOS_HUMAN	Gene/Protein Processing	[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: 8595).
2	Positive cooperativity of acetylcholine and other agonists with allosteric ligands on muscarinic acetylcholine receptors. Mol Pharmacol. 1997 Jul;52(1):172-9.
3	Attenuation of focal adhesion kinase signaling following depletion of agonist-sensitive pools of phosphatidylinositol 4,5-bisphosphate. J Neurochem. 1999 Nov;73(5):1933-44.
4	Calcium signaling and c-Fos gene expression via M3 muscarinic acetylcholine receptors in human T- and B-cells. Jpn J Pharmacol. 2000 Oct;84(2):124-32. doi: 10.1254/jjp.84.124.