General Information of Drug (ID: DMZEP5X)

Drug Name
Pyrazolopyrimidine derivative 2
Synonyms PMID28067079-Compound-79
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 406.3
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H16BrN5OS
IUPAC Name
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
Canonical SMILES
CCC1=NC2=C(S1)CCN(CC2)C(=O)C3=NN4C=C(C=NC4=C3)Br
InChI
InChI=1S/C16H16BrN5OS/c1-2-15-19-11-3-5-21(6-4-13(11)24-15)16(23)12-7-14-18-8-10(17)9-22(14)20-12/h7-9H,2-6H2,1H3
InChIKey
OEYKQCOFIDDHKA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71739469
TTD ID
D06JFS

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]
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
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.