Identification
- Generic Name
- 5-Amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid
- DrugBank Accession Number
- DB07542
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-Amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid (DB07542)
- Weight
- Average: 285.4222
Monoisotopic: 285.230393863 - Chemical Formula
- C16H31NO3
- 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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Not Available
- Mechanism of action
Target Actions Organism UCathepsin D 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 delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Delta amino acids and derivatives
- Alternative Parents
- Medium-chain hydroxy acids and derivatives / Medium-chain fatty acids / Methyl-branched fatty acids / Hydroxy fatty acids / Amino fatty acids / Secondary alcohols / Amino acids / 1,2-aminoalcohols / Monocarboxylic acids and derivatives / Carboxylic acids show 5 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Aliphatic homomonocyclic compound / Amine / Amino acid / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Delta amino acid or derivatives show 17 more
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- INCRGCAIRMMQQJ-ILXRZTDVSA-N
- InChI
- InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1
- IUPAC Name
- (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid
- SMILES
- [H]N([H])[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](CC(C)C)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323244
- PubChem Substance
- 99444013
- ChemSpider
- 4883334
- ZINC
- ZINC000033626079
- PDBe Ligand
- CAL
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 0.198 mg/mL ALOGPS logP 0.27 ALOGPS logP 0.74 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 4.56 Chemaxon pKa (Strongest Basic) 9.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 79.84 m3·mol-1 Chemaxon Polarizability 33.72 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 + 0.9616 Blood Brain Barrier - 0.5765 Caco-2 permeable - 0.6707 P-glycoprotein substrate Non-substrate 0.509 P-glycoprotein inhibitor I Non-inhibitor 0.9695 P-glycoprotein inhibitor II Non-inhibitor 0.952 Renal organic cation transporter Non-inhibitor 0.8942 CYP450 2C9 substrate Non-substrate 0.861 CYP450 2D6 substrate Non-substrate 0.7793 CYP450 3A4 substrate Non-substrate 0.5892 CYP450 1A2 substrate Non-inhibitor 0.8384 CYP450 2C9 inhibitor Non-inhibitor 0.9233 CYP450 2D6 inhibitor Non-inhibitor 0.8658 CYP450 2C19 inhibitor Non-inhibitor 0.9438 CYP450 3A4 inhibitor Non-inhibitor 0.9084 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9592 Ames test Non AMES toxic 0.9157 Carcinogenicity Non-carcinogens 0.9192 Biodegradation Ready biodegradable 0.5317 Rat acute toxicity 1.9636 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.965 hERG inhibition (predictor II) Non-inhibitor 0.9023
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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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Aspartic-type endopeptidase activity
- Specific Function
- Acid protease active in intracellular protein breakdown. Involved in the pathogenesis of several diseases such as breast cancer and possibly Alzheimer disease.
- Gene Name
- CTSD
- Uniprot ID
- P07339
- Uniprot Name
- Cathepsin D
- Molecular Weight
- 44551.845 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 21:23 / Updated at December 11, 2021 01:26