Details of the Drug

General Information of Drug (ID: DMP65Z4)

Drug Name
Tetra-hydro-oxazolopyridine derivative 2
Synonyms PMID28067079-Compound-60
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 330.74
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H12ClFN4O
IUPAC Name
5-(5-chloropyridin-3-yl)-2-(5-fluoropyridin-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
Canonical SMILES
C1CN(CC2=C1OC(=N2)C3=NC=C(C=C3)F)C4=CC(=CN=C4)Cl
InChI
InChI=1S/C16H12ClFN4O/c17-10-5-12(8-19-6-10)22-4-3-15-14(9-22)21-16(23-15)13-2-1-11(18)7-20-13/h1-2,5-8H,3-4,9H2
InChIKey
OEQFRGKRTUFWNP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86275459
TTD ID
D0DL1O

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_HUMAN Modulator [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.