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Identification
Name2,6-dicarboxynaphthalene
Accession NumberDB08262
Typesmall molecule
Groupsexperimental
Description

2,6-dicarboxynaphthalene is a solid. This compound belongs to the naphthalenecarboxylic acids. These are compounds containing a napthalene moiety with a ring carbon which bears a carboxylic acid group. This drug targets the proteins hemoglobin subunit alpha and hemoglobin subunit beta.

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number1141-38-4
WeightAverage: 216.1895
Monoisotopic: 216.042258744
Chemical FormulaC12H8O4
InChI KeyRXOHFPCZGPKIRD-UHFFFAOYSA-N
InChI
InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)
IUPAC Name
naphthalene-2,6-dicarboxylic acid
SMILES
OC(=O)C1=CC2=CC=C(C=C2C=C1)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassAcenes and Derivatives
SubclassNaphthalenes
Direct parentNaphthalenecarboxylic Acids
Alternative parentsBenzoic Acids; Benzoyl Derivatives; Dicarboxylic Acids and Derivatives; Carboxylic Acids; Enolates; Polyamines
Substituentsbenzoic acid; benzoic acid or derivative; benzoyl; benzene; dicarboxylic acid derivative; enolate; carboxylic acid derivative; polyamine; carboxylic acid
Classification descriptionThis compound belongs to the naphthalenecarboxylic acids. These are compounds containing a napthalene moiety with a ring carbon which bears 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 + 0.9591
Blood Brain Barrier + 0.8529
Caco-2 permeable + 0.679
P-glycoprotein substrate Non-substrate 0.6457
P-glycoprotein inhibitor I Non-inhibitor 0.9769
P-glycoprotein inhibitor II Non-inhibitor 0.9577
Renal organic cation transporter Non-inhibitor 0.9187
CYP450 2C9 substrate Non-substrate 0.8058
CYP450 2D6 substrate Non-substrate 0.9394
CYP450 3A4 substrate Non-substrate 0.775
CYP450 1A2 substrate Non-inhibitor 0.5053
CYP450 2C9 substrate Non-inhibitor 0.9616
CYP450 2D6 substrate Non-inhibitor 0.9389
CYP450 2C19 substrate Non-inhibitor 0.975
CYP450 3A4 substrate Non-inhibitor 0.968
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9688
Ames test Non AMES toxic 0.8061
Carcinogenicity Non-carcinogens 0.7788
Biodegradation Not ready biodegradable 0.7682
Rat acute toxicity 1.6275 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.98
hERG inhibition (predictor II) Non-inhibitor 0.9553
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility9.60e-02 g/lALOGPS
logP2.17ALOGPS
logP2.28ChemAxon
logS-3.4ALOGPS
pKa (strongest acidic)3.69ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area74.6ChemAxon
rotatable bond count2ChemAxon
refractivity57.02ChemAxon
polarizability21.24ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound14357
PubChem Substance99444733
ChemSpider13718
ChEBI44460
ChEMBL
HETNDD
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Hemoglobin subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit alpha P69905 Details

References:

  1. 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

2. Hemoglobin subunit beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit beta P68871 Details

References:

  1. 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

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Drug created on September 15, 2010 15:30 / Updated on September 30, 2014 20:22