Details of the Drug

General Information of Drug (ID: DMHANXD)

• Drug Name: 4-Phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-(Phenylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine; 736142-84-0; 7h-pyrrolo[2,3-d]pyrimidine,4-(phenylthio)-; SCHEMBL191691; CHEMBL360302; TUBUPSQEQADRHY-UHFFFAOYSA-N; ZINC13608572; KB-270401; 7H-Pyrrolo[2,3-d]pyrimidine, 4-(phenylthio)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 227.29
  Topological Polar Surface Area (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H9N3S
  IUPAC Name: 4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
  Canonical SMILES: C1=CC=C(C=C1)SC2=NC=NC3=C2C=CN3
  InChI: InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)16-12-10-6-7-13-11(10)14-8-15-12/h1-8H,(H,13,14,15)
  InChIKey: TUBUPSQEQADRHY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11481564
  TTD ID: D0M3CT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_HUMAN	Inhibitor	[1]
Stress-activated protein kinase 2a (p38 alpha)	TTQBR95	MK14_HUMAN	Inhibitor	[1]

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
LCK tyrosine protein kinase (LCK)	DTT	LCK	4.46E-02	-0.13	-1.09

References

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• [5] Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J. 2000 Oct 1;351(Pt 1):95-105.
• [6] Optimization of protein kinase CK2 inhibitors derived from 4,5,6,7-tetrabromobenzimidazole. J Med Chem. 2004 Dec 2;47(25):6239-47.
• [7] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [8] Discovery of a (1H-benzoimidazol-2-yl)-1H-pyridin-2-one (BMS-536924) inhibitor of insulin-like growth factor I receptor kinase with in vivo antitum... J Med Chem. 2005 Sep 8;48(18):5639-43.
• [9] Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
• [10] 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.
• [11] Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
• [12] c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.