Details of the Drug

General Information of Drug (ID: DMP8LXB)

Drug Name
6,7-dimethoxy-N-m-tolylquinazolin-4-amine
Synonyms
CHEMBL56802; 6,7-dimethoxy-N-m-tolylquinazolin-4-amine; AC1MDC5E; Oprea1_570563; SCHEMBL5482883; ZINC5857; 4-Quinazolinamine,6,7-dimethoxy-N-(3-methylphenyl)-; MolPort-001-734-434; BDBM50102093; MCULE-3929709513; 666839-07-2; (6,7-Dimethoxy-quinazolin-4-yl)-m-tolyl-amine; SR-02000000178; SR-02000000178-1; 6,7-dimethoxy-N-(3-methylphenyl)quinazolin-4-amine
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) 295.34
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H17N3O2
IUPAC Name
6,7-dimethoxy-N-(3-methylphenyl)quinazolin-4-amine
Canonical SMILES
CC1=CC(=CC=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC
InChI
InChI=1S/C17H17N3O2/c1-11-5-4-6-12(7-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17/h4-10H,1-3H3,(H,18,19,20)
InChIKey
RSVNNWQHWIOIOC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2808977
TTD ID
D0DF3Z

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]
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
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Computational studies of epidermal growth factor receptor: docking reliability, three-dimensional quantitative structure-activity relationship anal... J Med Chem. 2009 Feb 26;52(4):964-75.