Identification
- Generic Name
- DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
- DrugBank Accession Number
- DB04585
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID (DB04585)
- Weight
- Average: 189.982
Monoisotopic: 190.088677997 - Chemical Formula
- C6H13BNO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UArginase-1 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
- Medium-chain fatty acids / Unsaturated fatty acids / Boronic acids / Amino acids / Polyols / Organic metalloid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organoboron compounds show 5 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Boronic acid / Boronic acid derivative / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative show 17 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CCCYGXMAMSUXAV-FYTLMZHYSA-N
- InChI
- InChI=1S/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1
- IUPAC Name
- [(1E,5S)-5-amino-5-carboxypent-1-en-1-yl]trihydroxyboranuide
- SMILES
- N[C@@H](CC\C=C\[B-](O)(O)O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657085
- PubChem Substance
- 46507630
- ChemSpider
- 571290
- ZINC
- ZINC000169748487
- PDBe Ligand
- 2BH
- PDB Entries
- 1t4p
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 1.17 mg/mL ALOGPS logP -2.9 ALOGPS logP -5 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.84 Chemaxon pKa (Strongest Basic) 9.52 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 124.01 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 41.47 m3·mol-1 Chemaxon Polarizability 19 Å3 Chemaxon Number of Rings 0 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 - 0.9695 Blood Brain Barrier + 0.7663 Caco-2 permeable - 0.6846 P-glycoprotein substrate Non-substrate 0.7175 P-glycoprotein inhibitor I Non-inhibitor 0.9862 P-glycoprotein inhibitor II Non-inhibitor 0.9937 Renal organic cation transporter Non-inhibitor 0.9547 CYP450 2C9 substrate Non-substrate 0.7587 CYP450 2D6 substrate Non-substrate 0.8072 CYP450 3A4 substrate Non-substrate 0.6895 CYP450 1A2 substrate Inhibitor 0.5166 CYP450 2C9 inhibitor Non-inhibitor 0.8807 CYP450 2D6 inhibitor Non-inhibitor 0.9066 CYP450 2C19 inhibitor Non-inhibitor 0.8476 CYP450 3A4 inhibitor Non-inhibitor 0.8835 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9855 Ames test Non AMES toxic 0.6425 Carcinogenicity Non-carcinogens 0.8511 Biodegradation Ready biodegradable 0.6257 Rat acute toxicity 1.9085 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9407 hERG inhibition (predictor II) Non-inhibitor 0.9637
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Manganese ion binding
- Specific Function
- Not Available
- Gene Name
- ARG1
- Uniprot ID
- P05089
- Uniprot Name
- Arginase-1
- Molecular Weight
- 34734.655 Da
References
- 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 11, 2007 17:48 / Updated at June 12, 2020 16:52