Details of the Drug

General Information of Drug (ID: DM03ROH)

Drug Name
3-bromo-1-(4-hexylphenyl)propan-1-one
Synonyms beta-bromo ketone, 8e; 3-bromo-1-(4-hexylphenyl)propan-1-one; CHEMBL395602; BDBM18857; ZINC14969063
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) 297.23
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C15H21BrO
IUPAC Name
3-bromo-1-(4-hexylphenyl)propan-1-one
Canonical SMILES
CCCCCCC1=CC=C(C=C1)C(=O)CCBr
InChI
InChI=1S/C15H21BrO/c1-2-3-4-5-6-13-7-9-14(10-8-13)15(17)11-12-16/h7-10H,2-6,11-12H2,1H3
InChIKey
IKJXBCMGQCDIDG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23635858
ChEBI ID
CHEMBL395602
TTD ID
D09XOC
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
Thyroid hormone receptor alpha (THRA) TTTSEPU THA_HUMAN Inhibitor [1]
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.