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Identification
NameCYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
Accession NumberDB08740
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 243.3856
Monoisotopic: 243.219829177
Chemical FormulaC14H29NO2
InChI KeyKGYZGGUJJIVOQX-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassCyclic Alcohols and Derivatives
Direct parentAminocyclitols and Derivatives
Alternative parentsSecondary Alcohols; 1,2-Diols; 1,2-Aminoalcohols; Polyamines; Monoalkylamines
Substituents1,2-aminoalcohol; secondary alcohol; 1,2-diol; polyamine; primary amine; amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the aminocyclitols and derivatives. These are cyclitols with at least one hydroxyl group replace by an amino group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.8893
CYP450 2D6 substrate Non-inhibitor 0.7637
CYP450 2C19 substrate Non-inhibitor 0.8728
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.771ALOGPS
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
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
ChemSpider4450566
HETXAO
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cathepsin D

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cathepsin D P07339 Details

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

Comments
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Drug created on September 15, 2010 15:34 / Updated on September 16, 2013 18:10