Details of the Drug

General Information of Drug (ID: DMITKZY)

Drug Name

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

Synonyms

2-(2-acetyl-4-bromophenoxy)acetic acid; 34849-51-9; CHEMBL384130; SCHEMBL789387; ZPKLKLLENLTZEX-UHFFFAOYSA-N; MolPort-035-831-033; 2-Acetyl-4-bromophenoxyacetic acid; BDBM50200252; ZINC36127031; AKOS005215962; (2-Acetyl-4-bromophenoxy)acetic acid; AS-30410; SY028375; [(2-acetyl-4-bromophenyl)oxy]acetic Acid; Aceticacid,2-(2-acetyl-4-bromophenoxy)-; Acetic acid, (2-acetyl-4-bromophenoxy)-; MFCD27949767 (95%)

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)

273.08

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H9BrO4
IUPAC Name: 2-(2-acetyl-4-bromophenoxy)acetic acid
Canonical SMILES: CC(=O)C1=C(C=CC(=C1)Br)OCC(=O)O
InChI: InChI=1S/C10H9BrO4/c1-6(12)8-4-7(11)2-3-9(8)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey: ZPKLKLLENLTZEX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 19261363
TTD ID: D0M2DJ

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)

MIA Detail

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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)

MEA Detail

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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.