Details of the Drug

General Information of Drug (ID: DMEXLUR)

Drug Name
(R)-Mevalonate
Synonyms (R)-mevalonate; mevalonate; mevalonic acid; (3R)-3,5-dihydroxy-3-methylpentanoate; AC1NRC4P; GTPL3042; CHEBI:36464; CTK4B1152; DTXSID50415347
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): 0 Molecular Weight (mw) 147.15
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H11O4-
IUPAC Name
(3R)-3,5-dihydroxy-3-methylpentanoate
Canonical SMILES
C[C@@](CCO)(CC(=O)[O-])O
InChI
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1
InChIKey
KJTLQQUUPVSXIM-ZCFIWIBFSA-M
Cross-matching ID
PubChem CID
5288798
ChEBI ID
CHEMBL36464
TTD ID
D03GRA
INTEDE ID
DR2053

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HMG-CoA reductase (HMGCR) TTPADOQ HMDH_HUMAN Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Mevalonate kinase (MVK)
Main DME 		DEAO92K KIME_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
HMG-CoA reductase (HMGCR) DTT HMGCR 1.01E-05 0.65 1.53
Mevalonate kinase (MVK) DME MVK 4.13E-05 -3.24E-01 -2.05E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 3042).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 Biochemical and structural basis for feedback inhibition of mevalonate kinase and isoprenoid metabolism. Biochemistry. 2008 Mar 25;47(12):3715-24.