Details of the Drug

General Information of Drug (ID: DM0WVTF)

Drug Name
3-Methyl-4-phenylbut-3-en-2-one oxime
Synonyms 5460-65-1; AC1L5FRS; Maybridge4_003045; CTK1H3786; MCULE-8988176310; 4-Phenyl-3-methyl-3-buten-2-on-oxim; N-(3-methyl-4-phenylbut-3-en-2-ylidene)hydroxylamine
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) 175.23
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H13NO
IUPAC Name
[(E)-2-methyl-3-nitrosobut-1-enyl]benzene
Canonical SMILES
CC(/C(=C/C1=CC=CC=C1)/C)N=O
InChI
InChI=1S/C11H13NO/c1-9(10(2)12-13)8-11-6-4-3-5-7-11/h3-8,10H,1-2H3/b9-8+
InChIKey
LZZIRBNCATZAGX-CMDGGOBGSA-N
Cross-matching ID
PubChem CID
91934004
TTD ID
D0T1YY

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 Oxime derivatives related to AP18: Agonists and antagonists of the TRPA1 receptor. Bioorg Med Chem Lett. 2010 Jan 1;20(1):276-9.