Details of the Drug

General Information of Drug (ID: DM36VA0)

Drug Name

3-(4-(benzyloxy)-3,5-dibromophenyl)propanoic acid

Synonyms

benzyl derivative, 8; CHEMBL402713; BDBM18888; 3-[4-(benzyloxy)-3,5-dibromophenyl]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): 0

Molecular Weight (mw)

414.09

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H14Br2O3
IUPAC Name: 3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
Canonical SMILES: C1=CC=C(C=C1)COC2=C(C=C(C=C2Br)CCC(=O)O)Br
InChI: InChI=1S/C16H14Br2O3/c17-13-8-12(6-7-15(19)20)9-14(18)16(13)21-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,20)
InChIKey: ZCVQDNGOBFARHQ-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. Part 7: Indirect antagonists of the thyroid hormone receptor with improved affinity. Bioorg Med Chem Lett. 2007 Apr 1;17(7):2018-21.