Details of the Drug

General Information of Drug (ID: DMW2NY9)

Drug Name

9-(4-Fluoro-benzyl)-6-phenylsulfanyl-9H-purine

Synonyms

CHEMBL176245

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)

336.4

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H13FN4S
IUPAC Name: 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine
Canonical SMILES: C1=CC=C(C=C1)SC2=NC=NC3=C2N=CN3CC4=CC=C(C=C4)F
InChI: InChI=1S/C18H13FN4S/c19-14-8-6-13(7-9-14)10-23-12-22-16-17(23)20-11-21-18(16)24-15-4-2-1-3-5-15/h1-9,11-12H,10H2
InChIKey: IHJWHIRJWNFCOO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Stress-activated protein kinase 2a (p38 alpha)	TTQBR95	MK14_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
Stress-activated protein kinase 2a (p38 alpha)	DTT	MAPK14	7.98E-04	1.33	2.48

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.