Details of the Drug

General Information of Drug (ID: DM7AYH4)

Drug Name
EGFR inhibitor
Synonyms
EGFR Inhibitor; 879127-07-8; CHEMBL387187; N-(3-((6-((3-(Trifluoromethyl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)cyclopropanecarboxamide; Cyclopropanecarboxylic acid-(3-(6-(3-trifluoromethyl-phenylamino)-pyrimidin-4-ylamino)-phenyl)-amide; K00598a; N-{3-[(6-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}cyclopropanecarboxamide; EGFR Inhibitor 324674; SCHEMBL242230; GTPL5963; CTK8E9808; DTXSID40429554; MolPort-042-665-758; HMS3229E03; BDBM50200394; ZINC13831337; API0010446; CCG-206749; NCGC00167954-01
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 413.4
Topological Polar Surface Area (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H18F3N5O
IUPAC Name
N-[3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
Canonical SMILES
C1CC1C(=O)NC2=CC=CC(=C2)NC3=NC=NC(=C3)NC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
InChIKey
YOHYSYJDKVYCJI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9549299
CAS Number
879127-07-8
TTD ID
D03BJB

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 [2]
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5963).
2 A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.
3 Nasopharyngeal carcinoma: Current treatment options and future directions. J Nasopharyng Carcinoma, 2014, 1(16): e16.
4 Triple negative breast cancer--current status and prospective targeted treatment based on HER1 (EGFR), TOP2A and C-MYC gene assessment. Biomed Pap Med Fac Univ Palacky Olomouc Czech Repub. 2009 Mar;153(1):13-7.
5 Gefitinib ('Iressa', ZD1839) and new epidermal growth factor receptor inhibitors. Br J Cancer. 2004 Feb 9;90(3):566-72.
6 Quantitative prediction of fold resistance for inhibitors of EGFR. Biochemistry. 2009 Sep 8;48(35):8435-48.
7 A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
8 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1797).
9 Boehringer Ingelheim. Product Development Pipeline. June 2 2009.
10 Synthesis and Src kinase inhibitory activity of a series of 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-furyl-3-quinolinecarbonitriles. J Med Chem. 2006 Dec 28;49(26):7868-76.
11 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).