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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

240.24

Logarithm of the Partition Coefficient (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

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]

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Molecular Interaction Atlas (MIA)

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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)

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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.