Details of the Drug

General Information of Drug (ID: DM3JHVL)

Drug Name

1-Imidazol-1-yl-3-(4-octylphenoxy)propan-2-one

Synonyms

CHEMBL598974; 1-Imidazol-1-yl-3-(4-octylphenoxy)propan-2-one

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): 2

Molecular Weight (mw)

328.4

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H28N2O2
IUPAC Name: 1-imidazol-1-yl-3-(4-octylphenoxy)propan-2-one
Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)OCC(=O)CN2C=CN=C2
InChI: InChI=1S/C20H28N2O2/c1-2-3-4-5-6-7-8-18-9-11-20(12-10-18)24-16-19(23)15-22-14-13-21-17-22/h9-14,17H,2-8,15-16H2,1H3
InChIKey: CGVPWFIJGMBNPP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytosolic phospholipase A2 (GIVA cPLA2)	TTT1JVS	PA24A_HUMAN	Inhibitor	[1]
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	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
Fatty acid amide hydrolase (FAAH)	DTT	NO-GeName	2.65E-01	0.02	0.1

Molecular Expression Atlas (MEA)

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References

1	1-Indol-1-yl-propan-2-ones and related heterocyclic compounds as dual inhibitors of cytosolic phospholipase A(2)alpha and fatty acid amide hydrolase. Bioorg Med Chem. 2010 Jan 15;18(2):945-52.