Details of the Drug

General Information of Drug (ID: DMXAQZ0)

Drug Name

2-(4-bromo-2-tert-butylphenoxy)acetic acid

Synonyms

2-[4-BROMO-2-(TERT-BUTYL)PHENOXY]ACETIC ACID; 425372-86-7; 2-(4-bromo-2-tert-butylphenoxy)acetic acid; (4-bromo-2-tert-butylphenoxy)acetic acid; CHEMBL386348; 2-(4-bromo-2-(tert-butyl)phenoxy)acetic acid; 2-[2-(tert-butyl)-4-bromophenoxy]acetic acid; CBMicro_046462; AC1LEXUE; Oprea1_645612; Oprea1_576852; ARONIS011292; SCHEMBL12478128; CTK7J5471; BBB/316; MolPort-000-651-933; GCBNGPDJYUPSBS-UHFFFAOYSA-N; ZINC120478; KS-000042GS; ZX-AS003555; ZX-AL002245; SBB043460; STK948100; BDBM50200269; 3158AE; AKOS000273807; MCULE-9342897788

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)

287.15

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H15BrO3
IUPAC Name: 2-(4-bromo-2-tert-butylphenoxy)acetic acid
Canonical SMILES: CC(C)(C)C1=C(C=CC(=C1)Br)OCC(=O)O
InChI: InChI=1S/C12H15BrO3/c1-12(2,3)9-6-8(13)4-5-10(9)16-7-11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKey: GCBNGPDJYUPSBS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 719761
TTD ID: D0H2SL

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.