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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
PropertyValueProbability
Human Intestinal Absorption+0.9591
Blood Brain Barrier+0.8529
Caco-2 permeable+0.679
P-glycoprotein substrateNon-substrate0.6457
P-glycoprotein inhibitor INon-inhibitor0.9769
P-glycoprotein inhibitor IINon-inhibitor0.9577
Renal organic cation transporterNon-inhibitor0.9187
CYP450 2C9 substrateNon-substrate0.8058
CYP450 2D6 substrateNon-substrate0.9394
CYP450 3A4 substrateNon-substrate0.775
CYP450 1A2 substrateNon-inhibitor0.5053
CYP450 2C9 substrateNon-inhibitor0.9616
CYP450 2D6 substrateNon-inhibitor0.9389
CYP450 2C19 substrateNon-inhibitor0.975
CYP450 3A4 substrateNon-inhibitor0.968
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9688
Ames testNon AMES toxic0.8061
CarcinogenicityNon-carcinogens0.7788
BiodegradationNot ready biodegradable0.7682
Rat acute toxicity1.6275 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.98
hERG inhibition (predictor II)Non-inhibitor0.9553
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.096 mg/mLALOGPS
logP2.17ALOGPS
logP2.28ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.69ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.02 m3·mol-1ChemAxon
Polarizability21.24 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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