Details of the Drug

General Information of Drug (ID: DMVCY42)

Drug Name

2-(2-cyclohexyl-4-methylphenoxy)acetic acid

Synonyms

CHEMBL397651; 2-(2-cyclohexyl-4-methylphenoxy)acetic acid; SCHEMBL4883828

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)

248.32

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H20O3
IUPAC Name: 2-(2-cyclohexyl-4-methylphenoxy)acetic acid
Canonical SMILES: CC1=CC(=C(C=C1)OCC(=O)O)C2CCCCC2
InChI: InChI=1S/C15H20O3/c1-11-7-8-14(18-10-15(16)17)13(9-11)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,16,17)
InChIKey: QMGSFVNEZAIRGD-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	2-Cycloalkyl phenoxyacetic acid CRTh2 receptor antagonists. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4347-50.