Naphthalene-2,6-disulfonic acid

Identification

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Name
Naphthalene-2,6-disulfonic acid
Accession Number
DB04640
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 2,6-naphthalenedisulfonic acid
  • Ebert-Merz beta-acid
  • naphthalene-2,6-disulphonic acid
External IDs
NSC-37041
Categories
UNII
BOR133U3TN
CAS number
581-75-9
Weight
Average: 288.297
Monoisotopic: 287.976229368
Chemical Formula
C10H8O6S2
InChI Key
FITZJYAVATZPMJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)
IUPAC Name
naphthalene-2,6-disulfonic acid
SMILES
OS(=O)(=O)C1=CC2=CC=C(C=C2C=C1)S(O)(=O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UL-lactate dehydrogenaseNot AvailablePlasmodium falciparum (isolate CDC / Honduras)
UBacterioferritin comigratory proteinNot AvailableXanthomonas campestris pv. campestris (strain ATCC 33913 / NCPPB 528 / LMG 568)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C16194
PubChem Compound
11390
PubChem Substance
46506948
ChemSpider
10912
ChEBI
41070
ChEMBL
CHEMBL1206869
HET
BIH
PDB Entries
1u4s / 3gkn

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.341 mg/mLALOGPS
logP-1.8ALOGPS
logP1.32ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.75 m3·mol-1ChemAxon
Polarizability26.03 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8157
Blood Brain Barrier+0.9105
Caco-2 permeable-0.6396
P-glycoprotein substrateNon-substrate0.7968
P-glycoprotein inhibitor INon-inhibitor0.894
P-glycoprotein inhibitor IINon-inhibitor0.9308
Renal organic cation transporterNon-inhibitor0.8926
CYP450 2C9 substrateNon-substrate0.7693
CYP450 2D6 substrateNon-substrate0.7884
CYP450 3A4 substrateNon-substrate0.6899
CYP450 1A2 substrateNon-inhibitor0.8765
CYP450 2C9 inhibitorNon-inhibitor0.6133
CYP450 2D6 inhibitorNon-inhibitor0.9408
CYP450 2C19 inhibitorNon-inhibitor0.6623
CYP450 3A4 inhibitorNon-inhibitor0.9775
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8961
Ames testNon AMES toxic0.7288
CarcinogenicityCarcinogens 0.8385
BiodegradationNot ready biodegradable0.9589
Rat acute toxicity1.2014 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8924
hERG inhibition (predictor II)Non-inhibitor0.8443
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalene sulfonic acids and derivatives
Direct Parent
2-naphthalene sulfonates
Alternative Parents
2-naphthalene sulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Sulfonyls / Organosulfonic acids / Organic oxides / Hydrocarbon derivatives
Substituents
2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / Arylsulfonic acid or derivatives / Sulfonyl / Organosulfonic acid / Organosulfonic acid or derivatives / Organic sulfonic acid or derivatives / Organic oxygen compound / Organic oxide
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
naphthalenesulfonic acid (CHEBI:41070)

Targets

Kind
Protein
Organism
Plasmodium falciparum (isolate CDC / Honduras)
Pharmacological action
Unknown
General Function
L-lactate dehydrogenase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q27743
Uniprot Name
L-lactate dehydrogenase
Molecular Weight
34107.505 Da
Kind
Protein
Organism
Xanthomonas campestris pv. campestris (strain ATCC 33913 / NCPPB 528 / LMG 568)
Pharmacological action
Unknown
General Function
Oxidoreductase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q8P9V9
Uniprot Name
Bacterioferritin comigratory protein
Molecular Weight
17277.625 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. [PubMed:10592235]

Drug created on September 11, 2007 11:49 / Updated on August 02, 2019 07:37