Details of the Drug

General Information of Drug (ID: DMI7FNZ)

Drug Name
6-Benzylsulfanyl-9H-purine
Synonyms
Purine, 6-(benzylthio)-; 6-Benzothiopurine; 6-Benzyl MP; 724-34-5; 6-(Benzylthio)purine; 6-Benzylmercaptopurine; 6-benzylsulfanyl-9H-purine; 6-Benzyl-MP; SRI 673; NSC 29421; 6-(benzylsulfanyl)-9H-purine; Purine, 6-benzylthio-; 6-((Phenylmethyl)thio)-1H-purine; EINECS 211-965-4; 6-(benzylthio)-9H-purine; AI3-50277; 6-[BENZYLTHIO]-1H-PURINE; 1H-Purine, 6-[(phenylmethyl)thio]-; 1H-Purine, 6-((phenylmethyl)thio)-; 6-[(PHENYLMETHYL)THIO]-1H-PURINE; 6-benzylthiopurine; AC1Q4XUO; CBMicro_000185; 6-(phenylmethylthio)purine
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) 242.3
Topological Polar Surface Area (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H10N4S
IUPAC Name
6-benzylsulfanyl-7H-purine
Canonical SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C12H10N4S/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)
InChIKey
ULIQGBPQLPCTAJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
93558
CAS Number
724-34-5
TTD ID
D0BH7S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Raf messenger RNA (Raf mRNA) TTAN5W2 RAF1_HUMAN Inhibitor [1]
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_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 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).
3 Clinical pipeline report, company report or official report of Roche.
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Clinical pipeline report, company report or official report of ISIS Pharmaceuticals (2009).
6 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.
7 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.
8 The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.
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.