Details of the Drug

General Information of Drug (ID: DM4XFJI)

Drug Name

2-(4-cyano-2-cyclohexylphenoxy)acetic acid

Synonyms

CHEMBL245700; (4-Cyano-2-cyclohexylphenoxy)acetic acid; 2-(4-cyano-2-cyclohexylphenoxy)acetic acid; SCHEMBL4881986; BDBM50213915

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)

259.3

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H17NO3
IUPAC Name: 2-(4-cyano-2-cyclohexylphenoxy)acetic acid
Canonical SMILES: C1CCC(CC1)C2=C(C=CC(=C2)C#N)OCC(=O)O
InChI: InChI=1S/C15H17NO3/c16-9-11-6-7-14(19-10-15(17)18)13(8-11)12-4-2-1-3-5-12/h6-8,12H,1-5,10H2,(H,17,18)
InChIKey: YLYPWLBTNPRZEM-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.