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
Logarithm of the Partition Coefficient (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) 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) 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.