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Identification
NameDipicolinic Acid
Accession NumberDB04267  (EXPT02530)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 167.1189
Monoisotopic: 167.021857653
Chemical FormulaC7H5NO4
InChI KeyWJJMNDUMQPNECX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
IUPAC Name
pyridine-2,6-dicarboxylic acid
SMILES
OC(=O)C1=CC=CC(=N1)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassPyridinecarboxylic Acids and Derivatives
Direct parentPyridinecarboxylic Acids
Alternative parentsDicarboxylic Acids and Derivatives; Enolates; Polyamines; Carboxylic Acids
Substituentsdicarboxylic acid derivative; enolate; carboxylic acid; carboxylic acid derivative; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
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 + 0.8629
Blood Brain Barrier + 0.8069
Caco-2 permeable + 0.5766
P-glycoprotein substrate Non-substrate 0.7647
P-glycoprotein inhibitor I Non-inhibitor 0.9933
P-glycoprotein inhibitor II Non-inhibitor 0.9944
Renal organic cation transporter Non-inhibitor 0.9369
CYP450 2C9 substrate Non-substrate 0.8305
CYP450 2D6 substrate Non-substrate 0.8963
CYP450 3A4 substrate Non-substrate 0.8162
CYP450 1A2 substrate Non-inhibitor 0.9829
CYP450 2C9 substrate Non-inhibitor 0.9767
CYP450 2D6 substrate Non-inhibitor 0.9626
CYP450 2C19 substrate Non-inhibitor 0.9758
CYP450 3A4 substrate Non-inhibitor 0.9806
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9957
Ames test Non AMES toxic 0.9858
Carcinogenicity Non-carcinogens 0.9079
Biodegradation Ready biodegradable 0.7704
Rat acute toxicity 1.9310 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9884
hERG inhibition (predictor II) Non-inhibitor 0.9864
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.46ALOGPS
logP0.54ALOGPS
logP0.84ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.49 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.67 m3·mol-1ChemAxon
Polarizability14.57 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound10367
PubChem Substance46505713
BindingDB26116
ChEBI46837
ChEMBL
HETPDC
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 4-hydroxy-tetrahydrodipicolinate reductase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
4-hydroxy-tetrahydrodipicolinate reductase P04036 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. 4-hydroxy-tetrahydrodipicolinate reductase

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
4-hydroxy-tetrahydrodipicolinate reductase P72024 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24