Details of the Drug

General Information of Drug (ID: DM7F3RY)

Drug Name
Nitrobenzylthioinosine
Synonyms
Oprea1_621177; ZINC13818312; AC1Q1ZDM; AC1L1JO9; SCHEMBL290702; CHEMBL306550; 4-Nitrobenzyl-6-mercaptoinosine; 6-[(4-nitrobenzyl)sulfanyl]-9-pentofuranosyl-9h-purine; CTK8G3023; MolPort-003-721-850; HMS3370O01; AKOS021983903; MCULE-8321028996; TRA0060654; S-(p-NITROBENZYL)-6-THIOINOSINE; NCGC00163303-01; NCGC00015732-02; ST085314; S-(4-Nitrobenzyl)-6-thioinosine (NBTI, NBMPR); SR-01000393938; SR-01000393938-1; 6-[(4-nitrobenzyl)thio]-9- beta-D
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) 419.4
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C17H17N5O6S
IUPAC Name
2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
Canonical SMILES
C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2
InChIKey
DYCJFJRCWPVDHY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5129
CAS Number
38048-32-7
TTD ID
D0S0PI
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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
Solute carrier family 29 member 1 (SLC29A1) TTLXAKE S29A1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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. (Ligand id: 4512).
2 The role of human nucleoside transporters in uptake of 3'-deoxy-3'-fluorothymidine. Mol Pharmacol. 2008 Nov;74(5):1372-80.