General Information of Drug (ID: DMDFHCU)

Drug Name
3-(3,5-Dibromo-4-hexyloxy-phenyl)-propionic acid
Synonyms SCHEMBL4895878; CHEMBL195556; BDBM18906; ZINC13643210; 3,5-Dibromo-4-alkoxyphenylalkanoic Acid, 9i; 3-[3,5-dibromo-4-(hexyloxy)phenyl]propanoic acid
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) 408.12
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H20Br2O3
IUPAC Name
3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid
Canonical SMILES
CCCCCCOC1=C(C=C(C=C1Br)CCC(=O)O)Br
InChI
InChI=1S/C15H20Br2O3/c1-2-3-4-5-8-20-15-12(16)9-11(10-13(15)17)6-7-14(18)19/h9-10H,2-8H2,1H3,(H,18,19)
InChIKey
FVDRTJXVCUAOCA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11350323
TTD ID
D01NTN

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 Thyroid receptor ligands. 3. Design and synthesis of 3,5-dihalo-4-alkoxyphenylalkanoic acids as indirect antagonists of the thyroid hormone receptor. J Med Chem. 2005 May 5;48(9):3114-7.