NAV

2,6-dicarboxynaphthalene

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
3D
Similar Structures
Weight
Average: 216.1895
Monoisotopic: 216.042258744
Chemical Formula
C12H8O4
Synonyms
Not Available
External IDs
  • NSC-96410
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHemoglobin subunit alphaNot AvailableHumans
UHemoglobin subunit betaNot AvailableHumans
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
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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
PubChem Compound
14357
PubChem Substance
99444733
ChemSpider
13718
ChEBI
44460
ChEMBL
CHEMBL1205452
ZINC
ZINC000000156288
PDBe Ligand
NDD
PDB Entries
1hac / 1u4o

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
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 RuleNoChemaxon
MDDR-like RuleNoChemaxon
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 inhibitorNon-inhibitor0.9616
CYP450 2D6 inhibitorNon-inhibitor0.9389
CYP450 2C19 inhibitorNon-inhibitor0.975
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0980000000-16bbdeff9765b220f305
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0900000000-ec4122acb9f4daef5261
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-0900000000-b7bafccc9cdd64e4e851
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-43598cfa54da83b98ee2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-ad15fa95a68c4263fd2e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-051a0cca4f342110fd8d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.1867756
predicted
DarkChem Lite v0.1.0
[M-H]-142.05956
predicted
DeepCCS 1.0 (2019)
[M+H]+144.45512
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.76741
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hemoglobin subunit alpha
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
  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. [Article]
Details2. Hemoglobin subunit beta
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
  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. [Article]

Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52