NAV

3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID

Identification

Generic Name
3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID
DrugBank Accession Number
DB04641
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 204.1788
Monoisotopic: 204.042258744
Chemical Formula
C11H8O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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
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
1-hydroxy-2-unsubstituted benzenoid / 2-naphthalenecarboxylic acid / 2-naphthol / Aromatic homopolycyclic compound / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxybenzoic acid / Monocarboxylic acid or derivatives / Organic oxide
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
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
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 Solubility0.49 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-MSsplash10-0m0i-0910000000-356fc31d52b972be9671
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0790000000-e64907b767e377bf78eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0900000000-f4402b9c1488c0ece497
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0930000000-0a01fa21bdd96661f6ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-0910000000-210097fa36e549e150bd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-0900000000-4a6e660b9de3faca1059
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-057i-0900000000-17eafc4b5c1332eb7ae3
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]-150.1623036
predicted
DarkChem Lite v0.1.0
[M-H]-142.51738
predicted
DeepCCS 1.0 (2019)
[M+H]+153.4635036
predicted
DarkChem Lite v0.1.0
[M+H]+144.91293
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.3718036
predicted
DarkChem Lite v0.1.0
[M+Na]+150.95038
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. L-lactate dehydrogenase
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 at September 11, 2007 17:49 / Updated at June 12, 2020 16:52