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]
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
PubChem CID
91933436
TTD ID
D06IOP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.