Details of the Drug

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
• #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
  UNII: MA965OF9ZR
  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]

References

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