Details of the Drug

General Information of Drug (ID: DMNY5P1)

Drug Name

9-Benzyl-6-(4-nitro-benzylsulfanyl)-9H-purine

Synonyms

CHEMBL362047; 9-Benzyl-6-(4-nitro-benzylsulfanyl)-9H-purine; SCHEMBL2965769

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)

377.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H15N5O2S
IUPAC Name: 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine
Canonical SMILES: C1=CC=C(C=C1)CN2C=NC3=C2N=CN=C3SCC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H15N5O2S/c25-24(26)16-8-6-15(7-9-16)11-27-19-17-18(20-12-21-19)23(13-22-17)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
InChIKey: VKPWNJKIHUERPQ-UHFFFAOYSA-N

Cross-matching ID

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	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibition of nucleoside transport by new analogues of 4-nitrobenzylthioinosine: replacement of the ribose moiety by substituted benzyl groups. J Med Chem. 2004 Oct 21;47(22):5441-50.