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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 242.3
  Logarithm of the Partition Coefficient (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 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

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.