Details of the Drug

General Information of Drug (ID: DM2MJ9F)

Drug Name
6-bromo-N-m-tolylquinazolin-4-amine
Synonyms
CHEMBL1081537; 6-bromo-N-m-tolylquinazolin-4-amine; AC1LEZQQ; Oprea1_147022; Neuro1_000540; MLS000684595; SCHEMBL4349199; MolPort-000-660-263; HMS3380E09; HMS2596L23; ZINC122234; BDBM50311883; AKOS002348862; MCULE-2560701920; SMR000268469; ST50477342; EU-0043981; 6-bromo-N-(3-methylphenyl)quinazolin-4-amine; 6-bromo-N-(3-methylphenyl)-4-quinazolinamine; (6-bromoquinazolin-4-yl)(3-methylphenyl)amine; SR-01000485095
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 314.18
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H12BrN3
IUPAC Name
6-bromo-N-(3-methylphenyl)quinazolin-4-amine
Canonical SMILES
CC1=CC(=CC=C1)NC2=NC=NC3=C2C=C(C=C3)Br
InChI
InChI=1S/C15H12BrN3/c1-10-3-2-4-12(7-10)19-15-13-8-11(16)5-6-14(13)17-9-18-15/h2-9H,1H3,(H,17,18,19)
InChIKey
CGCSONSXFOSORP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
720633
TTD ID
D0L0KO

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 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Discovery and SAR of 6-substituted-4-anilinoquinazolines as non-competitive antagonists of mGlu5. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6623-6.