Details of the Drug

General Information of Drug (ID: DMLOD2Y)

Drug Name

2-(2-benzoyl-4-bromophenoxy)acetic acid

Synonyms

CHEMBL217591; 2-(2-benzoyl-4-bromophenoxy)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)

335.15

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H11BrO4
IUPAC Name: 2-(2-benzoyl-4-bromophenoxy)acetic acid
Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Br)OCC(=O)O
InChI: InChI=1S/C15H11BrO4/c16-11-6-7-13(20-9-14(17)18)12(8-11)15(19)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
InChIKey: QCXHRPLPQPZWKP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin D2 receptor 2 (PTGDR2)	TTQDMX5	PD2R2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin D2 receptor 2 (PTGDR2)	DTT	PTGDR2	6.11E-02	-0.15	-0.25

Molecular Expression Atlas (MEA)

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References

1	Novel selective orally active CRTH2 antagonists for allergic inflammation developed from in silico derived hits. J Med Chem. 2006 Nov 16;49(23):6638-41.