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]
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) 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
UNII
6PUW625907
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]

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]
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: 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.