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Identification
NameMalate Ion
Accession NumberDB03499  (EXPT02188)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 133.0795
Monoisotopic: 133.01369827
Chemical FormulaC4H5O5
InChI KeyBJEPYKJPYRNKOW-UWTATZPHSA-M
InChI
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1
IUPAC Name
(2R)-3-carboxy-2-hydroxypropanoate
SMILES
O[C@H](CC(O)=O)C([O-])=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassDicarboxylic Acids and Derivatives
Direct parentDicarboxylic Acids and Derivatives
Alternative parentsBeta Hydroxy Acids and Derivatives; Secondary Alcohols; Carboxylic Acids; Enolates; Carboxylic Acid Salts; Polyamines; Aldehydes
Substituentssecondary alcohol; polyamine; enolate; carboxylic acid salt; carboxylic acid; alcohol; aldehyde
Classification descriptionThis compound belongs to the dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.9026
Blood Brain Barrier + 0.8643
Caco-2 permeable - 0.777
P-glycoprotein substrate Non-substrate 0.7629
P-glycoprotein inhibitor I Non-inhibitor 0.972
P-glycoprotein inhibitor II Non-inhibitor 0.9077
Renal organic cation transporter Non-inhibitor 0.9625
CYP450 2C9 substrate Non-substrate 0.8623
CYP450 2D6 substrate Non-substrate 0.899
CYP450 3A4 substrate Non-substrate 0.7606
CYP450 1A2 substrate Non-inhibitor 0.9444
CYP450 2C9 substrate Non-inhibitor 0.9476
CYP450 2D6 substrate Non-inhibitor 0.9435
CYP450 2C19 substrate Non-inhibitor 0.9515
CYP450 3A4 substrate Non-inhibitor 0.9153
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9863
Ames test Non AMES toxic 0.881
Carcinogenicity Non-carcinogens 0.6985
Biodegradation Ready biodegradable 0.9763
Rat acute toxicity 1.6882 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9842
hERG inhibition (predictor II) Non-inhibitor 0.976
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.13e+02 g/lALOGPS
logP-0.98ALOGPS
logP-1.1ChemAxon
logS0.61ALOGPS
pKa (strongest acidic)3.2ChemAxon
pKa (strongest basic)-3.9ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area97.66ChemAxon
rotatable bond count3ChemAxon
refractivity35.71ChemAxon
polarizability10.49ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound17754080
PubChem Substance46504723
HETMLT
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Circadian clock protein KaiB

Kind: protein

Organism: Synechocystis sp. (strain PCC 6803 / Kazusa)

Pharmacological action: unknown

Components

Name UniProt ID Details
Circadian clock protein KaiB P74645 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Fumarate hydratase class II

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Fumarate hydratase class II P05042 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

3. Malate synthase G

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Malate synthase G P0A5J4 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

4. NAD-dependent malic enzyme, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
NAD-dependent malic enzyme, mitochondrial P23368 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

5. Citrate synthase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Citrate synthase, mitochondrial O75390 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

6. Capsule biosynthesis protein

Kind: protein

Organism: Neisseria meningitidis

Pharmacological action: unknown

Components

Name UniProt ID Details
Capsule biosynthesis protein Q57265 Details
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21