Details of the Drug

General Information of Drug (ID: DMKHXT9)

Drug Name

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

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)

316.25

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C11H17N4O5P
IUPAC Name: 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]butylphosphonic acid
Canonical SMILES: CCC(CP(=O)(O)O)OCCN1C=NC2=C1N=CNC2=O
InChI: InChI=1S/C11H17N4O5P/c1-2-8(5-21(17,18)19)20-4-3-15-7-14-9-10(15)12-6-13-11(9)16/h6-8H,2-5H2,1H3,(H,12,13,16)(H2,17,18,19)
InChIKey: WLWRLYCRISPQDH-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.