General Information of Drug (ID: DMX7PJH)

Drug Name
1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE
Synonyms
1-(4-hexylphenyl)prop-2-en-1-one; 1-(4-Hexyphenyl)-2-propane-1-one; 131906-57-5; 1-(4-HEXYLPHENYL)-2-PROPEN-1-ONE; cpd L3; Enone, 1; L3 Antagonist TR-SIR-2; SCHEMBL2583757; CHEMBL237600; BDBM18825; DTXSID40565143; MFCD08702653; ZINC13829389; DB08085; NCGC00165805-01; NCGC00165805-02; KB-214837; J-006082; 1-(4-Hexyphenyl)-2-propane-1-one, >=98% (HPLC), oil
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) 216.32
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C15H20O
IUPAC Name
1-(4-hexylphenyl)prop-2-en-1-one
Canonical SMILES
CCCCCCC1=CC=C(C=C1)C(=O)C=C
InChI
InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3
InChIKey
IINHTEWASPUCMH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14899645
CAS Number
131906-57-5
DrugBank ID
DB08085
TTD ID
D0YU9Z

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 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.