Details of the Drug

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
ChEBI ID
CHEMBL195556
TTD ID
D01NTN
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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]
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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.