Details of the Drug

General Information of Drug (ID: DMTQ4FV)

Drug Name
2-methyl-1-(pyridin-4-yl)pent-1-en-3-one oxime
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) 190.24
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H14N2O
IUPAC Name
4-[(E)-2-methyl-3-nitrosopent-1-enyl]pyridine
Canonical SMILES
CCC(/C(=C/C1=CC=NC=C1)/C)N=O
InChI
InChI=1S/C11H14N2O/c1-3-11(13-14)9(2)8-10-4-6-12-7-5-10/h4-8,11H,3H2,1-2H3/b9-8+
InChIKey
GOJJWAOCMJUGEU-CMDGGOBGSA-N
Cross-matching ID
PubChem CID
91933438
TTD ID
D04PKE
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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 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.