Details of the Drug

General Information of Drug (ID: DMZ76NQ)

Drug Name

6-Phenylsulfanyl-9H-purine

Synonyms

Purine, 6-(phenylthio)-; 6-(Phenylthio)purine; 1H-Purine, 6-(phenylthio)-; 5450-35-1; NSC 15746; UNII-3KH11DU8DY; 6-phenylsulfanyl-7H-purine; BRN 0013668; 3KH11DU8DY; AI3-52068; AC1Q4XUH; AC1L3TI0; 4-26-00-01985 (Beilstein Handbook Reference); 9H-Purine,6-(phenylthio)-; SCHEMBL796397; 6-(phenylsulfanyl)-7H-purine; CHEMBL175600; 9H-Purine, 6-(phenylthio)-; CTK5A1336; DTXSID20202908; NSC15746; ZINC13608565; NSC-15746; AKOS030562402

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)

228.28

Topological Polar Surface Area (xlogp)

2.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H8N4S
IUPAC Name: 6-phenylsulfanyl-7H-purine
Canonical SMILES: C1=CC=C(C=C1)SC2=NC=NC3=C2NC=N3
InChI: InChI=1S/C11H8N4S/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h1-7H,(H,12,13,14,15)
InChIKey: CTDPZFBZKUUAED-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 95065
CAS Number: 5450-35-1
TTD ID: D04CRB

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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
Stress-activated protein kinase 2a (p38 alpha)	DTT	MAPK14	7.98E-04	1.33	2.48

Molecular Expression Atlas (MEA)

MEA Detail

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	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
3	Efficacy, pharmacodynamics, and safety of VX-702, a novel p38 MAPK inhibitor, in rheumatoid arthritis: results of two randomized, double-blind, placebo-controlled clinical studies. Arthritis Rheum. 2009 May;60(5):1232-41.
4	Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
5	c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.