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]
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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: CHEBI:61722
CAS Number: 1576-87-0
TTD ID: D08MUZ

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]

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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]

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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: 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.