Details of the Drug

General Information of Drug (ID: DMOH2YC)

Drug Name

2-(4-Chlorobenzylidene)cyclopentanone

Synonyms

CHEMBL562352; 2-(4-Chlorobenzylidene)cyclopentanone; E-2-(4-chlorobenzylidene)cyclopentanone; BDBM50293435; AKOS027461656; 134791-44-9; (E)-2-(4-Chlorobenzylidene)cyclopentanone

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

206.67

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C12H11ClO
IUPAC Name: (2E)-2-[(4-chlorophenyl)methylidene]cyclopentan-1-one
Canonical SMILES: C1C/C(=C\\C2=CC=C(C=C2)Cl)/C(=O)C1
InChI: InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2/b10-8+
InChIKey: WUMOJUUCPXEEQL-CSKARUKUSA-N

Cross-matching ID

PubChem CID: 11009103
TTD ID: D0MC5H

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

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