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]
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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

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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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.