Details of the Drug

General Information of Drug (ID: DMNBDGH)

Drug Name
(Z)-1-(benzo[d]oxazol-2-yl)octadec-9-en-1-one
Synonyms
CHEMBL285678; (Z)-1-(benzo[d]oxazol-2-yl)octadec-9-en-1-one; SCHEMBL3964233; BDBM50100871; LS-97768; 1-Benzooxazol-2-yl-nonadec-10-en-2-one; (Z)-1-Benzooxazol-2-yl-octadec-9-en-1-one; (9Z)-1-(Benzoxazole-2-yl)-9-octadecene-1-one
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): 2 Molecular Weight (mw) 383.6
Logarithm of the Partition Coefficient (xlogp) 9.3
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H37NO2
IUPAC Name
(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one
Canonical SMILES
CCCCCCCC/C=C\\CCCCCCCC(=O)C1=NC2=CC=CC=C2O1
InChI
InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-26-22-19-17-18-21-24(22)28-25/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-
InChIKey
APIPEDDJLOMNRC-KTKRTIGZSA-N
Cross-matching ID
PubChem CID
10293363
ChEBI ID
CHEMBL285678
TTD ID
D02ENI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 Interaction Atlas (MIA) 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
Fatty acid amide hydrolase (FAAH) DTT NO-GeName 2.65E-01 0.02 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality. Bioorg Med Chem. 2008 Feb 15;16(4):1562-95.