Identification

Generic Name
3-Cyclohexyl-L-alanine
DrugBank Accession Number
DB02884
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 171.2368
Monoisotopic: 171.125928793
Chemical Formula
C9H17NO2
Synonyms
  • beta-Cyclohexyl-alanine
  • beta-Cyclohexyl-L-alanine
  • β-Cyclohexyl-alanine

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UZinc finger Y-chromosomal proteinNot 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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
L-alpha-amino acids
Alternative Parents
Carbocyclic fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homomonocyclic compound / Amine / Amino acid / Carbocyclic fatty acid / Carbonyl group / Carboxylic acid / Fatty acyl / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
GYR4SF0FVQ
CAS number
27527-05-5
InChI Key
ORQXBVXKBGUSBA-QMMMGPOBSA-N
InChI
InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1
IUPAC Name
(2S)-2-amino-3-cyclohexylpropanoic acid
SMILES
N[C@@H](CC1CCCCC1)C(O)=O

References

General References
Not Available
PubChem Compound
712421
PubChem Substance
46509087
ChemSpider
621428
BindingDB
50179725
ChEMBL
CHEMBL383208
ZINC
ZINC000012368795
PDBe Ligand
ALC
PDB Entries
1b3h / 1d5m / 1d5x / 1d5z / 1d6e / 1hbt / 1nzq / 1o0d / 1qur / 1ths
show 41 more

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 Solubility2.52 mg/mLALOGPS
logP-0.51ALOGPS
logP-0.72ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.73ChemAxon
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.17 m3·mol-1ChemAxon
Polarizability19.36 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9084
Blood Brain Barrier+0.6307
Caco-2 permeable-0.6217
P-glycoprotein substrateNon-substrate0.6871
P-glycoprotein inhibitor INon-inhibitor0.9907
P-glycoprotein inhibitor IINon-inhibitor0.9723
Renal organic cation transporterNon-inhibitor0.871
CYP450 2C9 substrateNon-substrate0.8524
CYP450 2D6 substrateNon-substrate0.8107
CYP450 3A4 substrateNon-substrate0.801
CYP450 1A2 substrateNon-inhibitor0.9357
CYP450 2C9 inhibitorNon-inhibitor0.9674
CYP450 2D6 inhibitorNon-inhibitor0.967
CYP450 2C19 inhibitorNon-inhibitor0.9721
CYP450 3A4 inhibitorNon-inhibitor0.9372
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9824
Ames testNon AMES toxic0.7548
CarcinogenicityNon-carcinogens0.9237
BiodegradationReady biodegradable0.5994
Rat acute toxicity1.8217 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9398
hERG inhibition (predictor II)Non-inhibitor0.9596
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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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription factor activity, sequence-specific dna binding
Specific Function
Probable transcriptional activator. Binds to the consensus sequence 5'-AGGCCY-3'.
Gene Name
ZFY
Uniprot ID
P08048
Uniprot Name
Zinc finger Y-chromosomal protein
Molecular Weight
90504.29 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52