Details of the Drug

General Information of Drug (ID: DM4IMON)

Drug Name

1-(5-Pyridin-2-yl-oxazol-2-yl)-octadec-9-yn-1-one

Synonyms

CHEMBL174397; SCHEMBL3202757; 1-(5-Pyridin-2-yl-oxazol-2-yl)-octadec-9-yn-1-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)

408.6

Logarithm of the Partition Coefficient (xlogp)

8.2

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C26H36N2O2
IUPAC Name: 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)octadec-9-yn-1-one
Canonical SMILES: CCCCCCCCC#CCCCCCCCC(=O)C1=NC=C(O1)C2=CC=CC=N2
InChI: InChI=1S/C26H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(29)26-28-22-25(30-26)23-19-17-18-21-27-23/h17-19,21-22H,2-8,11-16,20H2,1H3
InChIKey: PFSWYEYBMPLGTD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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	Discovery of a potent, selective, and efficacious class of reversible alpha-ketoheterocycle inhibitors of fatty acid amide hydrolase effective as a... J Med Chem. 2005 Mar 24;48(6):1849-56.