Details of the Drug

General Information of Drug (ID: DMB5KVZ)

Drug Name

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

Synonyms

SCHEMBL4899221; CHEMBL193152; BDBM18900; ZINC13643198; 3,5-Dibromo-4-alkoxyphenylalkanoic Acid, 9c; 2-[3,5-dibromo-4-(pentyloxy)phenyl]acetic 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): 0

Molecular Weight (mw)

380.07

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H16Br2O3
IUPAC Name: 2-(3,5-dibromo-4-pentoxyphenyl)acetic acid
Canonical SMILES: CCCCCOC1=C(C=C(C=C1Br)CC(=O)O)Br
InChI: InChI=1S/C13H16Br2O3/c1-2-3-4-5-18-13-10(14)6-9(7-11(13)15)8-12(16)17/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKey: DMILDBSUKKQQDG-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 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.