NAV

CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE

Identification

Generic Name
CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
DrugBank Accession Number
DB08740
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
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
TargetActionsOrganism
UCathepsin DNot AvailableHumans
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
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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
PubChem Compound
5288373
PubChem Substance
99445211
ChemSpider
4450566
ChEMBL
CHEMBL35107
ZINC
ZINC000013532084
PDBe Ligand
XAO

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.771 mg/mLALOGPS
logP1.87ALOGPS
logP2.27Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)13.52Chemaxon
pKa (Strongest Basic)9.49Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area66.48 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity70.36 m3·mol-1Chemaxon
Polarizability29.75 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9553
Blood Brain Barrier-0.6215
Caco-2 permeable-0.5879
P-glycoprotein substrateNon-substrate0.5541
P-glycoprotein inhibitor INon-inhibitor0.9199
P-glycoprotein inhibitor IINon-inhibitor0.9234
Renal organic cation transporterNon-inhibitor0.8908
CYP450 2C9 substrateNon-substrate0.8408
CYP450 2D6 substrateNon-substrate0.6215
CYP450 3A4 substrateNon-substrate0.614
CYP450 1A2 substrateNon-inhibitor0.7799
CYP450 2C9 inhibitorNon-inhibitor0.8893
CYP450 2D6 inhibitorNon-inhibitor0.7637
CYP450 2C19 inhibitorNon-inhibitor0.8728
CYP450 3A4 inhibitorNon-inhibitor0.9642
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.919
Ames testNon AMES toxic0.7686
CarcinogenicityNon-carcinogens0.9006
BiodegradationNot ready biodegradable0.7452
Rat acute toxicity1.9114 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9229
hERG inhibition (predictor II)Non-inhibitor0.8451
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Cathepsin 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
  1. 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