Identification
- Generic Name
- 2,6-dicarboxynaphthalene
- DrugBank Accession Number
- DB08262
- Background
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.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,6-dicarboxynaphthalene (DB08262)
- Weight
- Average: 216.1895
Monoisotopic: 216.042258744 - Chemical Formula
- C12H8O4
- Synonyms
- Not Available
- External IDs
- NSC-96410
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UHemoglobin subunit alpha Not Available Humans UHemoglobin subunit beta Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This 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.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalenecarboxylic acids and derivatives
- Direct Parent
- Naphthalenecarboxylic acids
- Alternative Parents
- Dicarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 2-naphthalenecarboxylic acid / Aromatic homopolycyclic compound / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- dicarboxylic acid (CHEBI:44460)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- K3C4DYZ29O
- CAS number
- 1141-38-4
- InChI Key
- RXOHFPCZGPKIRD-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 14357
- PubChem Substance
- 99444733
- ChemSpider
- 13718
- ChEBI
- 44460
- ChEMBL
- CHEMBL1205452
- ZINC
- ZINC000000156288
- PDBe Ligand
- NDD
- PDB Entries
- 1hac / 1u4o
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.096 mg/mL ALOGPS logP 2.17 ALOGPS logP 2.28 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 3.69 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 57.02 m3·mol-1 Chemaxon Polarizability 21.24 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9616 CYP450 2D6 inhibitor Non-inhibitor 0.9389 CYP450 2C19 inhibitor Non-inhibitor 0.975 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Involved in oxygen transport from the lung to the various peripheral tissues.
- Gene Name
- HBA1
- Uniprot ID
- P69905
- Uniprot Name
- Hemoglobin subunit alpha
- Molecular Weight
- 15257.405 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an...
- Gene Name
- HBB
- Uniprot ID
- P68871
- Uniprot Name
- Hemoglobin subunit beta
- Molecular Weight
- 15998.34 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52