Details of the Drug

General Information of Drug (ID: DMDNG8F)

Drug Name
6-[(E)-2-(4-Fluoro-phenyl)-vinyl]-9H-purine
Synonyms SCHEMBL6660879
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) 240.24
Topological Polar Surface Area (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H9FN4
IUPAC Name
6-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purine
Canonical SMILES
C1=CC(=CC=C1/C=C/C2=C3C(=NC=N2)N=CN3)F
InChI
InChI=1S/C13H9FN4/c14-10-4-1-9(2-5-10)3-6-11-12-13(17-7-15-11)18-8-16-12/h1-8H,(H,15,16,17,18)/b6-3+
InChIKey
QUTNZZOCHSVJRB-ZZXKWVIFSA-N
Cross-matching ID
PubChem CID
44387948
TTD ID
D02TYK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Extracellular signal-regulated kinase 1 (ERK1) TT1MG9E MK03_HUMAN Inhibitor [1]
Raf messenger RNA (Raf mRNA) TTAN5W2 RAF1_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
Raf messenger RNA (Raf mRNA) DTT RAF1 2.12E-04 0.49 2.78
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological testing of purine derivatives as potential ATP-competitive kinase inhibitors. J Med Chem. 2005 Feb 10;48(3):710-22.
2 DOI: 10.1158/1538-7445.AM2015-4693
3 Clinical pipeline report, company report or official report of HaiHe Biopharma.
4 Clinical pipeline report, company report or official report of Astex Pharmaceuticals.
5 WO patent application no. 2013,1850,32, Nanotherapeutics for drug targeting.
6 ERK Mutations Confer Resistance to Mitogen-Activated Protein Kinase Pathway Inhibitors
7 National Cancer Institute Drug Dictionary (drug name JSI1187).
8 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
9 Corchorusin-D directed apoptosis of K562 cells occurs through activation of mitochondrial and death receptor pathways and suppression of AKT/PKB pathway. Cell Physiol Biochem. 2012;30(4):915-26.
10 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: 2184).
11 Clinical pipeline report, company report or official report of Roche.
12 Clinical pipeline report, company report or official report of ISIS Pharmaceuticals (2009).
13 Combination with liposome-entrapped, ends-modified raf antisense oligonucleotide (LErafAON) improves the anti-tumor efficacies of cisplatin, epirubicin, mitoxantrone, docetaxel and gemcitabine. Anticancer Drugs. 2004 Mar;15(3):243-53.
14 Aldisine alkaloids from the Philippine sponge Stylissa massa are potent inhibitors of mitogen-activated protein kinase kinase-1 (MEK-1). J Med Chem. 2002 Jan 17;45(2):529-32.
15 The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.