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
ChEBI ID
CHEMBL178704
CAS Number
6165-03-3
TTD ID
D0K1YY
VARIDT ID
DR00871
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.