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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.