Details of the Drug

General Information of Drug (ID: DM1ATS3)

• Drug Name: 1-(oxazol-2-yl)octadec-9-en-1-one
• Synonyms: CHEMBL39412; 1-(oxazol-2-yl)octadec-9-en-1-one; SCHEMBL13764125; BDBM50100864; AKOS030561890; 1-Oxazol-2-yl-nonadec-10-en-2-one; (Z)-1-Oxazol-2-yl-octadec-9-en-1-one; (Z)-1-(oxazol-2-yl)octadec-9-en-1-one; (9Z)-1-(2-Oxazolyl)-9-octadecene-1-one

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 333.5
  Logarithm of the Partition Coefficient (xlogp); 7.8
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C21H35NO2
  IUPAC Name: (Z)-1-(1,3-oxazol-2-yl)octadec-9-en-1-one
  Canonical SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)C1=NC=CO1
  InChI: InChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-22-18-19-24-21/h9-10,18-19H,2-8,11-17H2,1H3/b10-9-
  InChIKey: WWYUNXGFLPTVRR-KTKRTIGZSA-N
• Cross-matching ID:
  PubChem CID: 44285344
  CAS Number: 288862-40-8
  TTD ID: D06MNW

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]

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

References

• [1] Optimization of the central heterocycle of alpha-ketoheterocycle inhibitors of fatty acid amide hydrolase. J Med Chem. 2008 Aug 14;51(15):4392-403.