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Identification
NameDEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
Accession NumberDB04585
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 189.982
Monoisotopic: 190.088677997
Chemical FormulaC6H13BNO5
InChI KeyCCCYGXMAMSUXAV-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Arginase-1ProteinunknownNot AvailableHumanP05089 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Polyol
  • Boronic acid
  • Boronic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic metalloid salt
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organoboron compound
  • Organic metalloid moeity
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Manganese ion binding
Specific Function:
Not Available
Gene Name:
ARG1
Uniprot ID:
P05089
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 ]
Comments
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Drug created on September 11, 2007 11:48 / Updated on August 17, 2016 12:24