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

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.