DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID

Identification

Name
DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
Accession Number
DB04585
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: 189.982
Monoisotopic: 190.088677997
Chemical Formula
C6H13BNO5
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[[email protected]@H](CC\C=C\[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
657085
PubChem Substance
46507630
ChemSpider
571290
HET
2BH
PDB Entries
1t4p

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 Solubility1.17 mg/mLALOGPS
logP-2.9ALOGPS
logP-5ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.84ChemAxon
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area124.01 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.47 m3·mol-1ChemAxon
Polarizability19 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9695
Blood Brain Barrier+0.7663
Caco-2 permeable-0.6846
P-glycoprotein substrateNon-substrate0.7175
P-glycoprotein inhibitor INon-inhibitor0.9862
P-glycoprotein inhibitor IINon-inhibitor0.9937
Renal organic cation transporterNon-inhibitor0.9547
CYP450 2C9 substrateNon-substrate0.7587
CYP450 2D6 substrateNon-substrate0.8072
CYP450 3A4 substrateNon-substrate0.6895
CYP450 1A2 substrateInhibitor0.5166
CYP450 2C9 inhibitorNon-inhibitor0.8807
CYP450 2D6 inhibitorNon-inhibitor0.9066
CYP450 2C19 inhibitorNon-inhibitor0.8476
CYP450 3A4 inhibitorNon-inhibitor0.8835
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9855
Ames testNon AMES toxic0.6425
CarcinogenicityNon-carcinogens0.8511
BiodegradationReady biodegradable0.6257
Rat acute toxicity1.9085 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9407
hERG inhibition (predictor II)Non-inhibitor0.9637
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 / 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
L-alpha-amino acid / Medium-chain fatty acid / Unsaturated fatty acid / Fatty acid / Fatty acyl / Boronic acid derivative / Boronic acid / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives
show 17 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. 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 September 11, 2007 11:48 / Updated on December 01, 2017 15:29