Details of the Drug

General Information of Drug (ID: DMTWRQI)

Drug Name

crotylaldehyde

Synonyms

Crotonaldehyde; CROTONALDEHYDE; 2-Butenal; Crotylaldehyde; Crotonal; (2E)-but-2-enal; trans-Crotonaldehyde; 123-73-9; Crotonic aldehyde; (E)-Crotonaldehyde; (E)-but-2-enal; trans-2-Butenal; Methylpropenal; Propylene aldehyde; 1-Formylpropene; beta-Methylacrolein; 4170-30-3; 2-Butenal, (2E)-; Aldehyde crotonique; 2-Butenaldehyde; but-2-enal; Topanel; trans- Crotonal; 2-Butenal, (E)-; Topanel CA; trans-but-2-enal; RCRA waste number U053; E-2-Butenal; beta-Methyl acrolein; trans-2-butenaldehyde; Krotonaldehyd [Czech]; (E)-2-Butenal; CROTONALDEHYDE, (E)-; 2-butenal; crotonal; trans-crotonaldehyde

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

70.09

Topological Polar Surface Area (xlogp)

0.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C4H6O
IUPAC Name: (E)-but-2-enal
Canonical SMILES: C/C=C/C=O
InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N

Cross-matching ID

PubChem CID: 447466
ChEBI ID: CHEBI:41607
CAS Number: 4170-30-3
DrugBank ID: DB04381
TTD ID: D09CSB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mitochondrial aldehyde dehydrogenase (ALDH2)	TTFLN4T	ALDH2_HUMAN	Inhibitor	[2]
Transformation-sensitive protein p120 (TRPA1)	TTELV3W	TRPA1_HUMAN	Activator	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 6288).
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	Cigarette smoke-induced neurogenic inflammation is mediated by alpha,beta-unsaturated aldehydes and the TRPA1 receptor in rodents. J Clin Invest. 2008 Jul;118(7):2574-82.
4	A novel aldehyde dehydrogenase-3 activator leads to adult salivary stem cell enrichment in vivo. Clin Cancer Res. 2011 Dec 1;17(23):7265-72.
5	Clinical pipeline report, company report or official report of Gilead.
6	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8	Structure of daidzin, a naturally occurring anti-alcohol-addiction agent, in complex with human mitochondrial aldehyde dehydrogenase. J Med Chem. 2008 Aug 14;51(15):4482-7.
9	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. (Target id: 2595).
10	TRPV1-mediated itch in seasonal allergic rhinitis. Allergy. 2009 May;64(5):807-10.
11	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
12	NPPB structure-specifically activates TRPA1 channels. Biochem Pharmacol. 2010 Jul 1;80(1):113-21.
13	Transient receptor potential A1 mediates acetaldehyde-evoked pain sensation. Eur J Neurosci. 2007 Nov;26(9):2516-23.
14	Resolvin D1 attenuates activation of sensory transient receptor potential channels leading to multiple anti-nociception. Br J Pharmacol. 2010 Oct;161(3):707-20.
15	An ion channel essential for sensing chemical damage. J Neurosci. 2007 Oct 17;27(42):11412-5.
16	ANKTM1, a TRP-like channel expressed in nociceptive neurons, is activated by cold temperatures. Cell. 2003 Mar 21;112(6):819-29.
17	Transient receptor potential A1 is a sensory receptor for multiple products of oxidative stress. J Neurosci. 2008 Mar 5;28(10):2485-94.
18	TRPA1 and TRPV1 activation is a novel adjuvant effect mechanism in contact hypersensitivity. J Neuroimmunol. 2009 Feb 15;207(1-2):66-74.
19	Cox-dependent fatty acid metabolites cause pain through activation of the irritant receptor TRPA1. Proc Natl Acad Sci U S A. 2008 Aug 19;105(33):12045-50.