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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

70.09

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
A-kinase anchor protein 11 (AKAP11)	OT7E2FVD	AKA11_HUMAN	Gene/Protein Processing	[4]
Aldo-keto reductase family 1 member B1 (AKR1B1)	OTRX72TH	ALDR_HUMAN	Biotransformations	[5]
Aldo-keto reductase family 1 member B10 (AKR1B10)	OTOA4HTH	AK1BA_HUMAN	Drug Response	[6]
Aldo-keto reductase family 1 member C1 (AKR1C1)	OTQKR4CM	AK1C1_HUMAN	Gene/Protein Processing	[4]
Aldo-keto reductase family 1 member C3 (AKR1C3)	OTU2SXBA	AK1C3_HUMAN	Gene/Protein Processing	[4]
Alpha-tocopherol transfer protein-like	OTODDR21	TTPAL_HUMAN	Gene/Protein Processing	[4]
AN1-type zinc finger protein 2A	OTTG7P8R	ZFN2A_HUMAN	Gene/Protein Processing	[4]
Angiopoietin-related protein 4 (ANGPTL4)	OTQL5SPX	ANGL4_HUMAN	Gene/Protein Processing	[4]
Ankyrin repeat domain-containing protein 10 (ANKRD10)	OTIZ2VK8	ANR10_HUMAN	Gene/Protein Processing	[4]
Ankyrin repeat domain-containing protein 36B (ANKRD36B)	OT3MW415	AN36B_HUMAN	Gene/Protein Processing	[4]

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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	Gene expression profile and cytotoxicity of human bronchial epithelial cells exposed to crotonaldehyde. Toxicol Lett. 2010 Aug 16;197(2):113-22.
5	Human aldo-keto reductases 1B1 and 1B10: a comparative study on their enzyme activity toward electrophilic carbonyl compounds. Chem Biol Interact. 2011 May 30;191(1-3):192-8. doi: 10.1016/j.cbi.2011.02.004. Epub 2011 Feb 15.
6	Aldo-keto reductase family 1 B10 gene silencing results in growth inhibition of colorectal cancer cells: Implication for cancer intervention. Int J Cancer. 2007 Nov 15;121(10):2301-6. doi: 10.1002/ijc.22933.