Details of the Drug

General Information of Drug (ID: DMHO3NB)

Drug Name
Pyrazolopyrimidine derivative 1
Synonyms PMID28067079-Compound-78
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.2
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H15BrN4O
IUPAC Name
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
Canonical SMILES
C[C@@H]1C2=CC=CC=C2CCN1C(=O)C3=NN4C=C(C=NC4=C3)Br
InChI
InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3/t11-/m1/s1
InChIKey
TUYZYSNXXSTKQX-LLVKDONJSA-N
Cross-matching ID
PubChem CID
24810684
CAS Number
1309783-00-3
TTD ID
D0SZ5A

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.