Details of the Drug

General Information of Drug (ID: DM8LJ3C)

Drug Name

trimethylamine

Synonyms

trimethylamine; N,N-dimethylmethanamine; 75-50-3; Methanamine, N,N-dimethyl-; N-Trimethylamine; Dimethylmethaneamine; Trimethylamine solution; (CH3)3N; TRIMETHYL AMINE; Trimethylamin; Trimethylamine anhydrous; trimethyl-amine; FEMA Number 3241; UNII-LHH7G8O305; UN1297; UN1083; FEMA No. 3241; HSDB 808; CCRIS 6283; N,N,N-trimethylamine; NMe3; AI3-15639; Trimethylamine, in aqueous solution; EINECS 200-875-0; Trimethylamine solution (30% or less); trimethylamino; Methylamine, N,N-dimethyl-; LHH7G8O305; CHEBI:18139

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)

59.11

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C3H9N
IUPAC Name: N,N-dimethylmethanamine
Canonical SMILES: CN(C)C
InChI: InChI=1S/C3H9N/c1-4(2)3/h1-3H3
InChIKey: GETQZCLCWQTVFV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1146
ChEBI ID: CHEMBL18139
CAS Number: 75-50-3
TTD ID: D04DOV

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Trace amine receptor 5 (TAAR5)	TTCO25G	TAAR5_HUMAN	Agonist	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Flavin-containing monooxygenase 3 (FMO3)	OT1G2EV3	FMO3_HUMAN	Regulation of Drug Effects	[3]
Mitochondrial amidoxime-reducing component 1 (MTARC1)	OTNBE033	MARC1_HUMAN	Biotransformations	[4]

Molecular Interaction Atlas (MIA)

MIA Detail

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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: 5521).
2	A second class of chemosensory receptors in the olfactory epithelium. Nature. 2006 Aug 10;442(7103):645-50.
3	Genetic polymorphisms of flavin-containing monooxygenase (FMO). Drug Metab Rev. 2002 Aug;34(3):523-32. doi: 10.1081/dmr-120005653.
4	Detoxification of Trimethylamine N-Oxide by the Mitochondrial Amidoxime Reducing Component mARC. Chem Res Toxicol. 2018 Jun 18;31(6):447-453. doi: 10.1021/acs.chemrestox.7b00329. Epub 2018 Jun 1.