2(S)-Amino-6-Boronohexanoic Acid

Identification

Name
2(S)-Amino-6-Boronohexanoic Acid
Accession Number
DB01983  (EXPT00396)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 191.998
Monoisotopic: 192.104328061
Chemical Formula
C6H15BNO5
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[[email protected]@H](CCCC[B-](O)(O)O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UArginase-1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
444965
PubChem Substance
46506382
ChemSpider
392738
ChEBI
40520
HET
ABH
PDB Entries
1d3v / 2aeb / 2pll / 3e6k / 3e6v / 3mmr / 3thh / 4gsv / 4gsz / 4gwd
show 2 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility2.83 mg/mLALOGPS
logP-2.9ALOGPS
logP-5ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area124.01 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.88 m3·mol-1ChemAxon
Polarizability19.64 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9797
Blood Brain Barrier+0.7089
Caco-2 permeable-0.6968
P-glycoprotein substrateNon-substrate0.689
P-glycoprotein inhibitor INon-inhibitor0.9876
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9442
CYP450 2C9 substrateNon-substrate0.8053
CYP450 2D6 substrateNon-substrate0.808
CYP450 3A4 substrateNon-substrate0.6682
CYP450 1A2 substrateInhibitor0.5363
CYP450 2C9 inhibitorNon-inhibitor0.9075
CYP450 2D6 inhibitorNon-inhibitor0.921
CYP450 2C19 inhibitorNon-inhibitor0.8837
CYP450 3A4 inhibitorNon-inhibitor0.8918
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9895
Ames testNon AMES toxic0.6857
CarcinogenicityNon-carcinogens0.8792
BiodegradationReady biodegradable0.7591
Rat acute toxicity1.7509 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9363
hERG inhibition (predictor II)Non-inhibitor0.9318
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

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
L-alpha-amino acid / Medium-chain fatty acid / Fatty acid / Fatty acyl / Boronic acid derivative / Boronic acid / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives / Polyol
show 18 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:51