Details of the Drug

General Information of Drug (ID: DMFE93N)

Drug Name

2-(4-chlorobenzylidene)cyclopentyl ethyl ether

Synonyms

CHEMBL538612; 2-(4-chlorobenzylidene)cyclopentyl ethyl ether

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)

236.73

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C14H17ClO
IUPAC Name: 1-chloro-4-[(E)-(2-ethoxycyclopentylidene)methyl]benzene
Canonical SMILES: CCOC\\1CCC/C1=C\\C2=CC=C(C=C2)Cl
InChI: InChI=1S/C14H17ClO/c1-2-16-14-5-3-4-12(14)10-11-6-8-13(15)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+
InChIKey: VORGMCXCJIDOMV-ZRDIBKRKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dihydrodiol dehydrogenase type I (AKR1C3)	TT5ZWB6	AK1C3_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
Dihydrodiol dehydrogenase type I (AKR1C3)	DTT	AKR1C3	4.06E-01	1.39	0.74

Molecular Expression Atlas (MEA)

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References

1	New cyclopentane derivatives as inhibitors of steroid metabolizing enzymes AKR1C1 and AKR1C3. Eur J Med Chem. 2009 Jun;44(6):2563-71.