Details of the Drug

General Information of Drug (ID: DMEBGF1)

Drug Name
N-(4-m-Tolylamino-quinazolin-6-yl)-acrylamide
Synonyms
CHEMBL31815; N-[4-[(3-methyl-phenyl)amino]quinazolin-6-yl]acrylamide; N-[4-[(3-methyl-phenyl)amino]quinazolin-6-yl)acrylamide; N-(4-m-Tolylamino-quinazolin-6-yl)-acrylamide; SCHEMBL2991796; AWQLTDUXGVCRBV-UHFFFAOYSA-N; BDBM50077244
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) 304.3
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H16N4O
IUPAC Name
N-[4-(3-methylanilino)quinazolin-6-yl]prop-2-enamide
Canonical SMILES
CC1=CC(=CC=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=O)C=C
InChI
InChI=1S/C18H16N4O/c1-3-17(23)21-14-7-8-16-15(10-14)18(20-11-19-16)22-13-6-4-5-12(2)9-13/h3-11H,1H2,2H3,(H,21,23)(H,19,20,22)
InChIKey
AWQLTDUXGVCRBV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9995195
TTD ID
D01WYI

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]
ERBB2 messenger RNA (HER2 mRNA) TTR5TV4 ERBB2_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 Tyrosine kinase inhibitors. 15. 4-(Phenylamino)quinazoline and 4-(phenylamino)pyrido[d]pyrimidine acrylamides as irreversible inhibitors of the ATP... J Med Chem. 1999 May 20;42(10):1803-15.