Details of the Drug

General Information of Drug (ID: DM5GN46)

Drug Name
(3,5-Dibromo-4-hexyloxy-phenyl)-acetic acid
Synonyms CHEMBL192639; SCHEMBL4900725; BDBM18902; ZINC13643202; 3,5-Dibromo-4-alkoxyphenylalkanoic Acid, 9e; 2-[3,5-dibromo-4-(hexyloxy)phenyl]acetic 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) 394.1
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H18Br2O3
IUPAC Name
2-(3,5-dibromo-4-hexoxyphenyl)acetic acid
Canonical SMILES
CCCCCCOC1=C(C=C(C=C1Br)CC(=O)O)Br
InChI
InChI=1S/C14H18Br2O3/c1-2-3-4-5-6-19-14-11(15)7-10(8-12(14)16)9-13(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKey
VJKVJESSSPWLJY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11153607
ChEBI ID
CHEMBL192639
TTD ID
D05FRX
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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]
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.