Details of the Drug

General Information of Drug (ID: DMG8V31)

Drug Name
Pyrazolopyrimidine derivative 6
Synonyms PMID28067079-Compound-83
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.25
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H12BrN5O2S
IUPAC Name
6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one
Canonical SMILES
C1CN(CCC2=C1NC(=O)S2)C(=O)C3=NN4C=C(C=NC4=C3)Br
InChI
InChI=1S/C14H12BrN5O2S/c15-8-6-16-12-5-10(18-20(12)7-8)13(21)19-3-1-9-11(2-4-19)23-14(22)17-9/h5-7H,1-4H2,(H,17,22)
InChIKey
NFUGEPSHTBCNFR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71748063
TTD ID
D0A7NX

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.