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
Logarithm of the Partition Coefficient (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]
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: 3055).
2 Bifunctional inhibitors of mevalonate kinase and mevalonate 5-diphosphate decarboxylase. Org Lett. 2006 Mar 16;8(6):1013-6.