7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID
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Identification
- Generic Name
- 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID
- DrugBank Accession Number
- DB08259
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 270.3678
Monoisotopic: 270.194342708 - Chemical Formula
- C14H26N2O3
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBifunctional epoxide hydrolase 2 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.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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Amino fatty acids / Ureas / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic homomonocyclic compound / Amino fatty acid / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives / Organic nitrogen compound
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GYTIWWDVOFXKPF-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)
- IUPAC Name
- 7-[(cyclohexylcarbamoyl)amino]heptanoic acid
- SMILES
- OC(=O)CCCCCCNC(=O)NC1CCCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6420121
- PubChem Substance
- 99444730
- ChemSpider
- 4925686
- ZINC
- ZINC000013493757
- PDBe Ligand
- NC7
- PDB Entries
- 1zd5
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 0.231 mg/mL ALOGPS logP 2.38 ALOGPS logP 2.22 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 4.49 Chemaxon pKa (Strongest Basic) -0.62 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.43 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 73.29 m3·mol-1 Chemaxon Polarizability 31.61 Å3 Chemaxon Number of Rings 1 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 + 0.7519 Blood Brain Barrier + 0.9252 Caco-2 permeable - 0.6743 P-glycoprotein substrate Non-substrate 0.6386 P-glycoprotein inhibitor I Non-inhibitor 0.9611 P-glycoprotein inhibitor II Non-inhibitor 0.9449 Renal organic cation transporter Non-inhibitor 0.8537 CYP450 2C9 substrate Non-substrate 0.7153 CYP450 2D6 substrate Non-substrate 0.7984 CYP450 3A4 substrate Non-substrate 0.778 CYP450 1A2 substrate Non-inhibitor 0.9372 CYP450 2C9 inhibitor Non-inhibitor 0.8961 CYP450 2D6 inhibitor Non-inhibitor 0.9706 CYP450 2C19 inhibitor Non-inhibitor 0.9241 CYP450 3A4 inhibitor Non-inhibitor 0.8333 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9548 Ames test Non AMES toxic 0.7456 Carcinogenicity Non-carcinogens 0.9283 Biodegradation Ready biodegradable 0.8787 Rat acute toxicity 1.5478 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8759 hERG inhibition (predictor II) Non-inhibitor 0.933
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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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1. DetailsBifunctional epoxide hydrolase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Toxic substance binding
- Specific Function
- Bifunctional enzyme. The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides. Plays a role in xenobiotic metabolism by degrading potenti...
- Gene Name
- EPHX2
- Uniprot ID
- P34913
- Uniprot Name
- Bifunctional epoxide hydrolase 2
- Molecular Weight
- 62615.22 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 21:30 / Updated at June 12, 2020 16:52