Details of the Drug

General Information of Drug (ID: DMEQRHY)

Drug Name

2-fluoromevalonate 5-diphosphate

Synonyms

2-fluoromevalonate 5-diphosphate; GTPL3204; 2-fluoro-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

326.11

Logarithm of the Partition Coefficient (xlogp)

-2.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C6H13FO10P2
IUPAC Name: 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
Canonical SMILES: CC(CCOP(=O)(O)OP(=O)(O)O)(C(C(=O)O)F)O
InChI: InChI=1S/C6H13FO10P2/c1-6(10,4(7)5(8)9)2-3-16-19(14,15)17-18(11,12)13/h4,10H,2-3H2,1H3,(H,8,9)(H,14,15)(H2,11,12,13)
InChIKey: WPXHWHACORBSDS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Diphosphomevalonate decarboxylase (MVD)	TTE5J6X	MVD1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3204).
2	Inhibition of mevalonate 5-diphosphate decarboxylase by fluorinated substrate analogs. Biochim Biophys Acta. 2006 Jul;1760(7):1080-7.