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]
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
PubChem CID
135867624
ChEBI ID
CHEMBL610201
TTD ID
D0Q7WP
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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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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.