General Information of Drug (ID: DMPIFLA)

Drug Name
6-chloro-N-(3-chlorophenyl)quinazolin-4-amine
Synonyms 6-chloro-N-(3-chlorophenyl)quinazolin-4-amine; 4-Anilidoquinazoline deriv. 12a; AC1NS5EY; SCHEMBL4355658; BDBM4397
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) 290.1
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H9Cl2N3
IUPAC Name
6-chloro-N-(3-chlorophenyl)quinazolin-4-amine
Canonical SMILES
C1=CC(=CC(=C1)Cl)NC2=NC=NC3=C2C=C(C=C3)Cl
InChI
InChI=1S/C14H9Cl2N3/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,(H,17,18,19)
InChIKey
QKCFZLIUAVWYRM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5328819
TTD ID
D0J5SK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Inhibitor [1]
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.