General Information of Drug (ID: DM9KVBJ)

Drug Name
1-(4-octylphenyl)prop-2-en-1-one
Synonyms CHEMBL237241
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): 1 Molecular Weight (mw) 244.37
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H24O
IUPAC Name
1-(4-octylphenyl)prop-2-en-1-one
Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)C=C
InChI
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)4-2/h4,11-14H,2-3,5-10H2,1H3
InChIKey
GXBVBDUWTMDYAH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44435785
TTD ID
D0U9JC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thyroid hormone receptor beta (THRB) TTGER3L THB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem. 2007 Nov 1;50(22):5269-80.