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

Identification

Name
CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
Accession Number
DB08740
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 243.3856
Monoisotopic: 243.219829177
Chemical Formula
C14H29NO2
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][[email protected]](N)(CC1CCCCC1)[[email protected]@]([H])(O)[[email protected]@]([H])(O)CC(C)C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCathepsin DNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5288373
PubChem Substance
99445211
ChemSpider
4450566
ChEMBL
CHEMBL35107
HET
XAO

Clinical Trials

Clinical Trials
Not Available

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
Polarizability29.71 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

Taxonomy

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
1,3-aminoalcohol / Secondary alcohol / 1,2-diol / 1,2-aminoalcohol / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Organooxygen compound / Primary aliphatic amine
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:34 / Updated on December 01, 2017 16:08