CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
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Identification
- Generic Name
- CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
- DrugBank Accession Number
- DB08740
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 243.3856
Monoisotopic: 243.219829177 - Chemical Formula
- C14H29NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
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 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- 1,3-aminoalcohols
- Alternative Parents
- Secondary alcohols / 1,2-diols / 1,2-aminoalcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1,2-aminoalcohol / 1,2-diol / 1,3-aminoalcohol / Alcohol / Aliphatic homomonocyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary aliphatic amine
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KGYZGGUJJIVOQX-MELADBBJSA-N
- InChI
- InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1
- IUPAC Name
- (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
- SMILES
- [H][C@](N)(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)CC(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288373
- PubChem Substance
- 99445211
- ChemSpider
- 4450566
- ChEMBL
- CHEMBL35107
- ZINC
- ZINC000013532084
- PDBe Ligand
- XAO
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 0.771 mg/mL ALOGPS logP 1.87 ALOGPS logP 2.27 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 13.52 Chemaxon pKa (Strongest Basic) 9.49 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 66.48 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 70.36 m3·mol-1 Chemaxon Polarizability 29.75 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 + 0.9553 Blood Brain Barrier - 0.6215 Caco-2 permeable - 0.5879 P-glycoprotein substrate Non-substrate 0.5541 P-glycoprotein inhibitor I Non-inhibitor 0.9199 P-glycoprotein inhibitor II Non-inhibitor 0.9234 Renal organic cation transporter Non-inhibitor 0.8908 CYP450 2C9 substrate Non-substrate 0.8408 CYP450 2D6 substrate Non-substrate 0.6215 CYP450 3A4 substrate Non-substrate 0.614 CYP450 1A2 substrate Non-inhibitor 0.7799 CYP450 2C9 inhibitor Non-inhibitor 0.8893 CYP450 2D6 inhibitor Non-inhibitor 0.7637 CYP450 2C19 inhibitor Non-inhibitor 0.8728 CYP450 3A4 inhibitor Non-inhibitor 0.9642 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.919 Ames test Non AMES toxic 0.7686 Carcinogenicity Non-carcinogens 0.9006 Biodegradation Not ready biodegradable 0.7452 Rat acute toxicity 1.9114 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9229 hERG inhibition (predictor II) Non-inhibitor 0.8451
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. DetailsCathepsin D
- 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 21:34 / Updated at June 12, 2020 16:52