Details of the Drug

General Information of Drug (ID: DMJFKG4)

Drug Name
acetaldehyde
Synonyms acetic aldehyde; ethanal; ethyl aldehyde; NSC 7594
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) 44.05
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C2H4O
IUPAC Name
acetaldehyde
Canonical SMILES
CC=O
InChI
InChI=1S/C2H4O/c1-2-3/h2H,1H3
InChIKey
IKHGUXGNUITLKF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
177
ChEBI ID
CHEMBL15343
CAS Number
75-07-0
TTD ID
D0C7WN
INTEDE ID
DR2007
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transformation-sensitive protein p120 (TRPA1) TTELV3W TRPA1_HUMAN Activator [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Alcohol dehydrogenase class-II (ADH4) DEOCWU3 ADH4_HUMAN Substrate [3]
Alcohol dehydrogenase class-I gamma (ADH1C) DEM1HNL ADH1G_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
2'-5'-oligoadenylate synthase 1 (OAS1) OT8ZLOCY OAS1_HUMAN Gene/Protein Processing [4]
2'-5'-oligoadenylate synthase-like protein (OASL) OTZ05YRP OASL_HUMAN Gene/Protein Processing [4]
2-oxoglutarate dehydrogenase-like, mitochondrial (OGDHL) OT1AZK6R OGDHL_HUMAN Gene/Protein Processing [4]
4-aminobutyrate aminotransferase, mitochondrial (ABAT) OTXAGR7J GABT_HUMAN Gene/Protein Processing [4]
4-trimethylaminobutyraldehyde dehydrogenase (ALDH9A1) OTNWHUJ1 AL9A1_HUMAN Biotransformations [5]
5-hydroxytryptamine receptor 2B (HTR2B) OTM1AD9J 5HT2B_HUMAN Gene/Protein Processing [4]
A disintegrin and metalloproteinase with thrombospondin motifs 10 (ADAMTS10) OTNJ9VSU ATS10_HUMAN Gene/Protein Processing [4]
Actin filament-associated protein 1-like 2 (AFAP1L2) OTJBI0VN AF1L2_HUMAN Gene/Protein Processing [4]
Actin-binding LIM protein 3 (ABLIM3) OT8YLN94 ABLM3_HUMAN Gene/Protein Processing [4]
Activator of apoptosis harakiri (HRK) OTR4GWJ0 HRK_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 6277).
2 Transient receptor potential A1 mediates acetaldehyde-evoked pain sensation. Eur J Neurosci. 2007 Nov;26(9):2516-23.
3 Oxidation of alcohols and reduction of aldehydes derived from methyl- and dimethylpyrenes by cDNA-expressed human alcohol dehydrogenases. Toxicology. 2008 Mar 12;245(1-2):65-75.
4 Transcriptome profile analysis of saturated aliphatic aldehydes reveals carbon number-specific molecules involved in pulmonary toxicity. Chem Res Toxicol. 2014 Aug 18;27(8):1362-70.
5 Human aldehyde dehydrogenase-catalyzed oxidation of ethylene glycol ether aldehydes. Chem Biol Interact. 2009 Mar 16;178(1-3):56-63. doi: 10.1016/j.cbi.2008.09.025. Epub 2008 Oct 1.