Details of the Drug

General Information of Drug (ID: DMQJKSV)

Drug Name

2-methyl-1-(thiophen-3-yl)pent-1-en-3-one oxime

Synonyms

SCHEMBL3671471

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)

195.28

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H13NOS
IUPAC Name: 3-[(E)-2-methyl-3-nitrosopent-1-enyl]thiophene
Canonical SMILES: CCC(/C(=C/C1=CSC=C1)/C)N=O
InChI: InChI=1S/C10H13NOS/c1-3-10(11-12)8(2)6-9-4-5-13-7-9/h4-7,10H,3H2,1-2H3/b8-6+
InChIKey: MTERIVIYUVDTBU-SOFGYWHQSA-N

Cross-matching ID

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)

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.