Details of the Drug

General Information of Drug (ID: DMCPEBF)

Drug Name

(RS)-5-diphosphomevalonate

Synonyms

5-Diphosphomevalonic acid; (RS)-5-diphosphomevalonate; AC1L19ES; AC1Q6T4D; SCHEMBL183248; GTPL3055; CTK0I1968; 3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentans; 1492-08-6; 4872-34-8; 5-(Phosphonooxyphosphonyloxy)-3-hydroxy-3-methylpentanoic acid; 3-hydroxy-5-(hydroxy-phosphonooxyphosphoryl)oxy-3-methylpentanoic acid; 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid; 6,8-Dioxa-7,9-diphosphanonanoicacid, 3,7,9,9-tetrahydroxy-3-methyl-, 7,9-dioxide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

308.12

Topological Polar Surface Area (xlogp)

-3.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C6H14O10P2
IUPAC Name: 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
Canonical SMILES: CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O
InChI: InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)
InChIKey: SIGQQUBJQXSAMW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 516
CAS Number: 1492-08-6
TTD ID: D0A5IX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mevalonate kinase (MVK)	TT5DFHW	KIME_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 3055).
2	Bifunctional inhibitors of mevalonate kinase and mevalonate 5-diphosphate decarboxylase. Org Lett. 2006 Mar 16;8(6):1013-6.
3	Post-translational regulation of mevalonate kinase by intermediates of the cholesterol and nonsterol isoprene biosynthetic pathways. J Lipid Res. 1997 Nov;38(11):2216-23.