3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID

Identification

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Name
3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID
Accession Number
DB04641
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 204.1788
Monoisotopic: 204.042258744
Chemical Formula
C11H8O4
InChI Key
QMWOUSYSNFCKAZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)
IUPAC Name
3,7-dihydroxynaphthalene-2-carboxylic acid
SMILES
OC(=O)C1=C(O)C=C2C=CC(O)=CC2=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UL-lactate dehydrogenaseNot AvailablePlasmodium falciparum (isolate CDC / Honduras)
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
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

References

General References
Not Available
External Links
PubChem Compound
736299
PubChem Substance
46507446
ChemSpider
643425
BindingDB
50379183
ChEMBL
CHEMBL1231350
ZINC
ZINC000000156898
PDBe Ligand
BIK
PDB Entries
1u5a / 1u5c

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 Solubility0.49 mg/mLALOGPS
logP2.38ALOGPS
logP2.66ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.69ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.73 m3·mol-1ChemAxon
Polarizability19.77 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9712
Blood Brain Barrier+0.6068
Caco-2 permeable+0.7918
P-glycoprotein substrateNon-substrate0.6002
P-glycoprotein inhibitor INon-inhibitor0.9733
P-glycoprotein inhibitor IINon-inhibitor0.9818
Renal organic cation transporterNon-inhibitor0.9027
CYP450 2C9 substrateNon-substrate0.7717
CYP450 2D6 substrateNon-substrate0.9186
CYP450 3A4 substrateNon-substrate0.6825
CYP450 1A2 substrateNon-inhibitor0.5443
CYP450 2C9 inhibitorInhibitor0.5522
CYP450 2D6 inhibitorNon-inhibitor0.9282
CYP450 2C19 inhibitorNon-inhibitor0.7401
CYP450 3A4 inhibitorNon-inhibitor0.7252
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6684
Ames testNon AMES toxic0.9474
CarcinogenicityNon-carcinogens0.9145
BiodegradationNot ready biodegradable0.645
Rat acute toxicity2.2863 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9615
hERG inhibition (predictor II)Non-inhibitor0.9332
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 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
Naphthols and derivatives / Salicylic acid and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
2-naphthalenecarboxylic acid / 2-naphthol / Salicylic acid or derivatives / Hydroxybenzoic acid / 1-hydroxy-2-unsubstituted benzenoid / Vinylogous acid / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

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

Drug created on September 11, 2007 11:49 / Updated on February 06, 2020 12:03