General Information of Drug (ID: DMXC5S0)

Drug Name
4-(2'-(trifluoromethyl)biphenyl-3-yl)oxazole
Synonyms CHEMBL1224519; BDBM50325801
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) 289.25
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H10F3NO
IUPAC Name
4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazole
Canonical SMILES
C1=CC=C(C(=C1)C2=CC(=CC=C2)C3=COC=N3)C(F)(F)F
InChI
InChI=1S/C16H10F3NO/c17-16(18,19)14-7-2-1-6-13(14)11-4-3-5-12(8-11)15-9-21-10-20-15/h1-10H
InChIKey
SRZDIBWHWBVAAW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11460438
TTD ID
D0F5MZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated sodium channel alpha Nav1.7 (SCN9A) TT4G2JS SCN9A_HUMAN 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
Voltage-gated sodium channel alpha Nav1.7 (SCN9A) DTT SCN9A 1.42E-03 -0.12 -0.36
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Substituted biaryl oxazoles, imidazoles, and thiazoles as sodium channel blockers. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5536-40.