Details of the Drug

General Information of Drug (ID: DMU3O5H)

Drug Name
malic acid
Synonyms malate
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): 0 Molecular Weight (mw) 134.09
Logarithm of the Partition Coefficient (xlogp) -1.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C4H6O5
IUPAC Name
2-hydroxybutanedioic acid
Canonical SMILES
C(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
InChIKey
BJEPYKJPYRNKOW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
525
ChEBI ID
CHEMBL1455497
CAS Number
6915-15-7
UNII
817L1N4CKP
DrugBank ID
DB12751
TTD ID
D03WNI
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Polycystic kidney disease 2-like 1 (TRPP2) TTAHD89 PK2L1_HUMAN Activator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Malate dehydrogenase, cytoplasmic (MDH1) OTJEO4E8 MDHC_HUMAN Gene/Protein Processing [3]
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A) OTHCDQ22 PRGC1_HUMAN Gene/Protein Processing [4]
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: 2480).
2 Transient receptor potential family members PKD1L3 and PKD2L1 form a candidate sour taste receptor. Proc Natl Acad Sci U S A. 2006 Aug 15;103(33):12569-74.
3 Oxaloacetate enhances neuronal cell bioenergetic fluxes and infrastructure. J Neurochem. 2016 Apr;137(1):76-87. doi: 10.1111/jnc.13545. Epub 2016 Mar 11.
4 A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.