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]
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
CHEMBL38322
CAS Number
63939-65-1
TTD ID
D0G4CG
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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 Agonist [2]
Muscarinic acetylcholine receptor M3 (CHRM3) TTQ13Z5 ACM3_HUMAN Agonist [2]

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]
Paxillin (PXN) OTVMMUOF PAXI_HUMAN Post-Translational Modifications [3]
Protein c-Fos (FOS) OTJBUVWS FOS_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) 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) 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.