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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.