Details of the Drug

General Information of Drug (ID: DMI74KM)

Drug Name
N-(4-(phenylamino)quinazolin-6-yl)acrylamide
Synonyms CHEMBL1221699; N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide; nchembio866-comp4; SCHEMBL614989; BDBM50324687; DB08462; N-(4-Anilinoquinazoline-6-yl)acrylamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 290.32
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H14N4O
IUPAC Name
N-(4-anilinoquinazolin-6-yl)prop-2-enamide
Canonical SMILES
C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC=CC=C3
InChI
InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)
InChIKey
JGWHILNNHLDARR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10401956
DrugBank ID
DB08462
TTD ID
D0N8TQ

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]
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [2]
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
Epidermal growth factor receptor (EGFR) DTT EGFR 2.09E-05 0.4 190.08
Epidermal growth factor receptor (EGFR) DTT EGFR 6.32E-04 0.39 1.69
Proto-oncogene c-Src (SRC) DTT SRC 6.45E-01 -0.08 -0.58
Proto-oncogene c-Src (SRC) DTT SRC 2.08E-03 -0.52 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-guided development of affinity probes for tyrosine kinases using chemical genetics. Nat Chem Biol. 2007 Apr;3(4):229-38.
2 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.