2(S)-Amino-6-Boronohexanoic Acid
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Overview
- DrugBank ID
- DB01983
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 2(S)-Amino-6-Boronohexanoic Acid
- DrugBank Accession Number
- DB01983
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 191.998
Monoisotopic: 192.104328061 - Chemical Formula
- C6H15BNO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 / Boronic acids / Amino acids / Polyols / Organic metalloid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylboranes show 4 more
- Substituents
- Aliphatic acyclic compound / Alkylborane / Amine / Amino acid / Boronic acid / Boronic acid derivative / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl show 18 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4X6P7ZQE7D
- CAS number
- Not Available
- InChI Key
- BLVGFZFOWWBCCZ-YFKPBYRVSA-N
- InChI
- InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1
- IUPAC Name
- [(5S)-5-amino-5-carboxypentyl]trihydroxyboranuide
- SMILES
- N[C@@H](CCCC[B-](O)(O)O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1d3v / 2aeb / 2pll / 3e6k / 3e6v / 3mmr / 3thh / 4gsv / 4gsz / 4gwd … show 5 more
Clinical Trials
- Clinical Trials
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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 2.83 mg/mL ALOGPS logP -2.9 ALOGPS logP -5 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 1.9 Chemaxon pKa (Strongest Basic) 9.53 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 6 Chemaxon Refractivity 40.88 m3·mol-1 Chemaxon Polarizability 19.64 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 - 0.9797 Blood Brain Barrier + 0.7089 Caco-2 permeable - 0.6968 P-glycoprotein substrate Non-substrate 0.689 P-glycoprotein inhibitor I Non-inhibitor 0.9876 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9442 CYP450 2C9 substrate Non-substrate 0.8053 CYP450 2D6 substrate Non-substrate 0.808 CYP450 3A4 substrate Non-substrate 0.6682 CYP450 1A2 substrate Inhibitor 0.5363 CYP450 2C9 inhibitor Non-inhibitor 0.9075 CYP450 2D6 inhibitor Non-inhibitor 0.921 CYP450 2C19 inhibitor Non-inhibitor 0.8837 CYP450 3A4 inhibitor Non-inhibitor 0.8918 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9895 Ames test Non AMES toxic 0.6857 Carcinogenicity Non-carcinogens 0.8792 Biodegradation Ready biodegradable 0.7591 Rat acute toxicity 1.7509 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9363 hERG inhibition (predictor II) Non-inhibitor 0.9318
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsArginase-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Key element of the urea cycle converting L-arginine to urea and L-ornithine, which is further metabolized into metabolites proline and polyamides that drive collagen synthesis and bioenergetic pathways critical for cell proliferation, respectively; the urea cycle takes place primarily in the liver and, to a lesser extent, in the kidneys
- Specific Function
- arginase activity
- Gene Name
- ARG1
- Uniprot ID
- P05089
- Uniprot Name
- Arginase-1
- Molecular Weight
- 34734.655 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52