Details of the Drug

General Information of Drug (ID: DM14I6C)

Drug Name

4-(4-chloro-2-cyclohexylphenoxy)butanoic acid

Synonyms

CHEMBL394496; 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid; BDBM50213928

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)

296.79

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H21ClO3
IUPAC Name: 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid
Canonical SMILES: C1CCC(CC1)C2=C(C=CC(=C2)Cl)OCCCC(=O)O
InChI: InChI=1S/C16H21ClO3/c17-13-8-9-15(20-10-4-7-16(18)19)14(11-13)12-5-2-1-3-6-12/h8-9,11-12H,1-7,10H2,(H,18,19)
InChIKey: BDEUQTBTFVDWEA-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.