Details of the Drug

General Information of Drug (ID: DMJ5X46)

Drug Name
Heterocyclic derivative 1
Synonyms PMID28067079-Compound-21
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 307.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H21N3O
IUPAC Name
6-[2-(5-methoxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)ethynyl]pyridin-2-amine
Canonical SMILES
CC1(CC(C2=C(C1)N=CC(=C2)C#CC3=NC(=CC=C3)N)OC)C
InChI
InChI=1S/C19H21N3O/c1-19(2)10-16-15(17(11-19)23-3)9-13(12-21-16)7-8-14-5-4-6-18(20)22-14/h4-6,9,12,17H,10-11H2,1-3H3,(H2,20,22)
InChIKey
MVVPJGFFGSEZEE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71766537
TTD ID
D0B4IU

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.