Details of the Drug

General Information of Drug (ID: DM9PDCA)

Drug Name

(3,5-Dibromo-4-butoxy-phenyl)-acetic acid

Synonyms

Benzeneacetic acid, 3,5-dibromo-4-butoxy-; SCHEMBL4890007; CHEMBL192490; BDBM18899; 340697-16-7; 2-(3,5-dibromo-4-butoxyphenyl)acetic acid; 3,5-Dibromo-4-alkoxyphenylalkanoic Acid, 9b

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): 0

Molecular Weight (mw)

366.05

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H14Br2O3
IUPAC Name: 2-(3,5-dibromo-4-butoxyphenyl)acetic acid
Canonical SMILES: CCCCOC1=C(C=C(C=C1Br)CC(=O)O)Br
InChI: InChI=1S/C12H14Br2O3/c1-2-3-4-17-12-9(13)5-8(6-10(12)14)7-11(15)16/h5-6H,2-4,7H2,1H3,(H,15,16)
InChIKey: PDWWLSBHJFKDFA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9925361
TTD ID: D05ZJC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thyroid hormone receptor beta (THRB)	TTGER3L	THB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.