Details of the Drug

General Information of Drug (ID: DMNXGZP)

Drug Name
6-Benzylthioinosine
Synonyms
6-Benzylthioinosine; NSC26273; 6-Benzylthionebularine; MLS002702829; CHEMBL178704; 6-Benzylthiopurine ribonucleoside; 6165-03-3; NSC-26273; 6-(benzylsulfanyl)-9-pentofuranosyl-9h-purine; AC1L3TX3; AC1Q4YP0; cid_95263; ChEMBL_299712; SCHEMBL15427008; CTK5B3520; NSC 26273; BDBM50159129; SMR001566656; NCI60_002098; AI3-50272; Inosine,6-S-(phenylmethyl)-6-thio- (9CI); 9H-Purine, 6-(benzylthio)-9-.beta.-D-ribofuranosyl-; 9H-Purine, 6-(benzylthio)-9-beta-D-ribofuranosyl- (8CI); 9H-Purine, 6-((phenylmethyl)thio)-9-beta-D-ribofuranosyl-
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) 374.4
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H18N4O4S
IUPAC Name
2-(6-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O
InChI
InChI=1S/C17H18N4O4S/c22-6-11-13(23)14(24)17(25-11)21-9-20-12-15(21)18-8-19-16(12)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2
InChIKey
OMJRXFOHHLLDFR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
95263
CAS Number
6165-03-3
TTD ID
D0K1YY
VARIDT ID
DR00871

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine kinase (ADK) TTL732K ADK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-activity relationships of carbocyclic 6-benzylthioinosine analogues as subversive substrates of Toxoplasma gondii adenosine kinase. Bioorg Med Chem. 2010 May 15;18(10):3403-12.