Details of the Drug

General Information of Drug (ID: DMKXFDA)

Drug Name

2,2-difluoromevalonate 5-diphosphate

Synonyms

2,2-difluoromevalonate 5-diphosphate; GTPL3213; CHEMBL1162018; 2,2-difluoro-3-hydroxy-5-(hydroxy-phosphonooxyphosphoryl)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)

344.1

Logarithm of the Partition Coefficient (xlogp)

-2.5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C6H12F2O10P2
IUPAC Name: 2,2-difluoro-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)F)O
InChI: InChI=1S/C6H12F2O10P2/c1-5(11,6(7,8)4(9)10)2-3-17-20(15,16)18-19(12,13)14/h11H,2-3H2,1H3,(H,9,10)(H,15,16)(H2,12,13,14)
InChIKey: TYAGFMDNISQMRJ-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: 3213).
2	Mutation and inhibition studies of mevalonate 5-diphosphate decarboxylase. Bioorg Med Chem Lett. 2007 Nov 15;17(22):6164-8.