Details of the Drug

General Information of Drug (ID: DMTW9B7)

Drug Name

2-(4-chlorobenzylidene)cyclopentylmethyl ether

Synonyms

CHEMBL540746; 2-(4-chlorobenzylidene)cyclopentylmethyl 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)

222.71

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C13H15ClO
IUPAC Name: 1-chloro-4-[(E)-(2-methoxycyclopentylidene)methyl]benzene
Canonical SMILES: COC\\1CCC/C1=C\\C2=CC=C(C=C2)Cl
InChI: InChI=1S/C13H15ClO/c1-15-13-4-2-3-11(13)9-10-5-7-12(14)8-6-10/h5-9,13H,2-4H2,1H3/b11-9+
InChIKey: HTHFNFRVDYWDQC-PKNBQFBNSA-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.