3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID
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Identification
- Generic Name
- 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID
- DrugBank Accession Number
- DB04641
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 204.1788
Monoisotopic: 204.042258744 - Chemical Formula
- C11H8O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UL-lactate dehydrogenase Not Available Plasmodium 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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
- 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
- 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
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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 0.49 mg/mL ALOGPS logP 2.38 ALOGPS logP 2.66 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 2.69 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.76 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 53.73 m3·mol-1 Chemaxon Polarizability 19.77 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 + 0.9712 Blood Brain Barrier + 0.6068 Caco-2 permeable + 0.7918 P-glycoprotein substrate Non-substrate 0.6002 P-glycoprotein inhibitor I Non-inhibitor 0.9733 P-glycoprotein inhibitor II Non-inhibitor 0.9818 Renal organic cation transporter Non-inhibitor 0.9027 CYP450 2C9 substrate Non-substrate 0.7717 CYP450 2D6 substrate Non-substrate 0.9186 CYP450 3A4 substrate Non-substrate 0.6825 CYP450 1A2 substrate Non-inhibitor 0.5443 CYP450 2C9 inhibitor Inhibitor 0.5522 CYP450 2D6 inhibitor Non-inhibitor 0.9282 CYP450 2C19 inhibitor Non-inhibitor 0.7401 CYP450 3A4 inhibitor Non-inhibitor 0.7252 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6684 Ames test Non AMES toxic 0.9474 Carcinogenicity Non-carcinogens 0.9145 Biodegradation Not ready biodegradable 0.645 Rat acute toxicity 2.2863 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9615 hERG inhibition (predictor II) Non-inhibitor 0.9332
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0m0i-0910000000-356fc31d52b972be9671 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-0790000000-e64907b767e377bf78eb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0900000000-f4402b9c1488c0ece497 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0930000000-0a01fa21bdd96661f6ca Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-0910000000-210097fa36e549e150bd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0900000000-4a6e660b9de3faca1059 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-057i-0900000000-17eafc4b5c1332eb7ae3 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.1623036 predictedDarkChem Lite v0.1.0 [M-H]- 142.51738 predictedDeepCCS 1.0 (2019) [M+H]+ 153.4635036 predictedDarkChem Lite v0.1.0 [M+H]+ 144.91293 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.3718036 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.95038 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsL-lactate dehydrogenase
- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate CDC / Honduras)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- L-lactate dehydrogenase activity
- 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