Details of the Drug

General Information of Drug (ID: DM032YM)

Drug Name
2-pentenal
Synonyms
trans-2-Pentenal; 2-PENTENAL; 1576-87-0; (E)-2-Pentenal; (E)-pent-2-enal; 3-Ethylacrolein; 764-39-6; pent-2-enal; 2-Pentenal, (E)-; 2-(E)-Pentenal; 3-Ethyl-2-propenal; (E)-Pent-2-en-1-al; gamma-Methylcrotonaldehyde; 2-Penten-1-al; trans-2-Penten-1-al; UNII-7A4R3CQA2T; FEMA No. 3218; CCRIS 3514; CCRIS 4564; Pentenal, (E)-; 2-Ethylacrylic aldehyde; (E)-2-penten-1-al; EINECS 212-120-2; EINECS 216-414-1; BRN 1719742; 7A4R3CQA2T; CHEMBL256368; DTCCTIQRPGSLPT-ONEGZZNKSA-N; MFCD00009615; trans-2-Pentenal, 97%; Propylidenacetaldehyd
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) 84.12
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C5H8O
IUPAC Name
(E)-pent-2-enal
Canonical SMILES
CC/C=C/C=O
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
InChIKey
DTCCTIQRPGSLPT-ONEGZZNKSA-N
Cross-matching ID
PubChem CID
5364752
ChEBI ID
CHEMBL256368
CAS Number
1576-87-0
TTD ID
D08MUZ
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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 Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [3]
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: 2417).
2 Transient receptor potential ankyrin 1 (TRPA1) channel as emerging target for novel analgesics and anti-inflammatory agents. J Med Chem. 2010 Jul 22;53(14):5085-107.
3 Structural and kinetic determinants of aldehyde reduction by aldose reductase. Biochemistry. 1999 Jan 5;38(1):42-54. doi: 10.1021/bi981794l.