Details of the Drug

General Information of Drug (ID: DMPL5XV)

Drug Name

6-(4-Nitro-benzylsulfanyl)-9-phenethyl-9H-purine

Synonyms

CHEMBL362511; 6-(4-Nitro-benzylsulfanyl)-9-phenethyl-9H-purine

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)

391.4

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H17N5O2S
IUPAC Name: 6-[(4-nitrophenyl)methylsulfanyl]-9-(2-phenylethyl)purine
Canonical SMILES: C1=CC=C(C=C1)CCN2C=NC3=C2N=CN=C3SCC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H17N5O2S/c26-25(27)17-8-6-16(7-9-17)12-28-20-18-19(21-13-22-20)24(14-23-18)11-10-15-4-2-1-3-5-15/h1-9,13-14H,10-12H2
InChIKey: RXUAVXPJZWEMTE-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]

------------------------------------------------------------------------------------

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.