3-Cyclohexyl-L-alanine
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UZinc finger Y-chromosomal protein 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 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
- External Links
- 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 45 more
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 2.52 mg/mL ALOGPS logP -0.51 ALOGPS logP -0.72 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 2.73 Chemaxon pKa (Strongest Basic) 9.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.17 m3·mol-1 Chemaxon Polarizability 19.36 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9084 Blood Brain Barrier + 0.6307 Caco-2 permeable - 0.6217 P-glycoprotein substrate Non-substrate 0.6871 P-glycoprotein inhibitor I Non-inhibitor 0.9907 P-glycoprotein inhibitor II Non-inhibitor 0.9723 Renal organic cation transporter Non-inhibitor 0.871 CYP450 2C9 substrate Non-substrate 0.8524 CYP450 2D6 substrate Non-substrate 0.8107 CYP450 3A4 substrate Non-substrate 0.801 CYP450 1A2 substrate Non-inhibitor 0.9357 CYP450 2C9 inhibitor Non-inhibitor 0.9674 CYP450 2D6 inhibitor Non-inhibitor 0.967 CYP450 2C19 inhibitor Non-inhibitor 0.9721 CYP450 3A4 inhibitor Non-inhibitor 0.9372 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9824 Ames test Non AMES toxic 0.7548 Carcinogenicity Non-carcinogens 0.9237 Biodegradation Ready biodegradable 0.5994 Rat acute toxicity 1.8217 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9398 hERG inhibition (predictor II) Non-inhibitor 0.9596
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-003u-9300000000-a5edc978c7f4e2740f91 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0059-4900000000-f5a5b2784cd5b799f04e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-656b81ece3c3aa90ea8c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-a0874b3e12548b578abe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-8900000000-7de61f7b56971eabf0dd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-8900000000-72f8275f37567199d792 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-9700000000-858a4c5d9b2c32e5143e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.693616 predictedDarkChem Lite v0.1.0 [M-H]- 137.05125 predictedDeepCCS 1.0 (2019) [M+H]+ 144.247616 predictedDarkChem Lite v0.1.0 [M+H]+ 140.87859 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.650316 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.15688 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsZinc finger Y-chromosomal protein
- 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