Details of the Drug

General Information of Drug (ID: DMOGD42)

Drug Name

9-[2-(1-Phosphonobutan-2-yloxy)ethyl]guanine

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): 1

Molecular Weight (mw)

331.27

Logarithm of the Partition Coefficient (xlogp)

-2.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C11H18N5O5P
IUPAC Name: 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid
Canonical SMILES: CCC(CP(=O)(O)O)OCCN1C=NC2=C1N=C(NC2=O)N
InChI: InChI=1S/C11H18N5O5P/c1-2-7(5-22(18,19)20)21-4-3-16-6-13-8-9(16)14-11(12)15-10(8)17/h6-7H,2-5H2,1H3,(H2,18,19,20)(H3,12,14,15,17)
InChIKey: RGMQGNHVNYSQHV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Hypoxanthine-guanine phosphoribosyltransferase (Malaria LACZ)	TTBL49X	HGXR_PLAFG	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of branched 9-[2-(2-phosphonoethoxy)ethyl]purines as a new class of acyclic nucleoside phosphonates which inhibit Plasmodium falciparum h... Bioorg Med Chem. 2009 Sep 1;17(17):6218-32.