Identification
- Generic Name
- 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID
- DrugBank Accession Number
- DB07714
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID (DB07714)
- Weight
- Average: 286.3224
Monoisotopic: 286.120509064 - Chemical Formula
- C17H18O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutathione reductase, mitochondrial Not Available Humans - 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 naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthoquinones
- Direct Parent
- Naphthoquinones
- Alternative Parents
- Quinones / Medium-chain fatty acids / Aryl ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homopolycyclic compound / Aryl ketone / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acyl / Hydrocarbon derivative / Ketone / Medium-chain fatty acid / Monocarboxylic acid or derivatives
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ICGRXHWXPCXIKM-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
- IUPAC Name
- 6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid
- SMILES
- CC1=C(CCCCCC(O)=O)C(=O)C2=CC=CC=C2C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10708341
- PubChem Substance
- 99444185
- ChemSpider
- 8883682
- ChEMBL
- CHEMBL135287
- ZINC
- ZINC000001909560
- PDBe Ligand
- ELI
- PDB Entries
- 2gh5
Clinical Trials
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 0.0237 mg/mL ALOGPS logP 2.59 ALOGPS logP 3.19 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.99 Chemaxon pKa (Strongest Basic) -7.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 71.44 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 79.57 m3·mol-1 Chemaxon Polarizability 31.07 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 + 0.979 Blood Brain Barrier + 0.5544 Caco-2 permeable + 0.6528 P-glycoprotein substrate Substrate 0.7421 P-glycoprotein inhibitor I Non-inhibitor 0.7769 P-glycoprotein inhibitor II Non-inhibitor 0.8583 Renal organic cation transporter Non-inhibitor 0.7946 CYP450 2C9 substrate Non-substrate 0.7238 CYP450 2D6 substrate Non-substrate 0.9044 CYP450 3A4 substrate Substrate 0.6281 CYP450 1A2 substrate Non-inhibitor 0.5695 CYP450 2C9 inhibitor Non-inhibitor 0.8212 CYP450 2D6 inhibitor Non-inhibitor 0.8409 CYP450 2C19 inhibitor Non-inhibitor 0.7641 CYP450 3A4 inhibitor Non-inhibitor 0.7043 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.843 Ames test Non AMES toxic 0.7606 Carcinogenicity Non-carcinogens 0.9728 Biodegradation Not ready biodegradable 0.694 Rat acute toxicity 1.8691 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7329 hERG inhibition (predictor II) Non-inhibitor 0.6695
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Maintains high levels of reduced glutathione in the cytosol.
- Gene Name
- GSR
- Uniprot ID
- P00390
- Uniprot Name
- Glutathione reductase, mitochondrial
- Molecular Weight
- 56256.565 Da
References
- 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 21:25 / Updated at June 12, 2020 16:52