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Identification
NameFuroyl-Leucine
Accession NumberDB02215  (EXPT01441)
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: 225.2411
Monoisotopic: 225.100107973
Chemical FormulaC11H15NO4
InChI KeyInChIKey=LXBURZIESWDWIV-QMMMGPOBSA-N
InChI
InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
IUPAC Name
(2S)-2-(furan-2-ylformamido)-4-methylpentanoic acid
SMILES
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Amino fatty acid
  • Fatty acyl
  • Heteroaromatic compound
  • Furan
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9094
Blood Brain Barrier+0.7172
Caco-2 permeable-0.7544
P-glycoprotein substrateNon-substrate0.5531
P-glycoprotein inhibitor INon-inhibitor0.8767
P-glycoprotein inhibitor IINon-inhibitor0.8061
Renal organic cation transporterNon-inhibitor0.9656
CYP450 2C9 substrateNon-substrate0.8017
CYP450 2D6 substrateNon-substrate0.7991
CYP450 3A4 substrateNon-substrate0.5474
CYP450 1A2 substrateNon-inhibitor0.9277
CYP450 2C9 inhibitorNon-inhibitor0.8592
CYP450 2D6 inhibitorNon-inhibitor0.9485
CYP450 2C19 inhibitorNon-inhibitor0.9077
CYP450 3A4 inhibitorNon-inhibitor0.9854
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.955
Ames testNon AMES toxic0.8666
CarcinogenicityNon-carcinogens0.908
BiodegradationReady biodegradable0.8365
Rat acute toxicity2.0619 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9976
hERG inhibition (predictor II)Non-inhibitor0.9737
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 Solubility0.32 mg/mLALOGPS
logP1.5ALOGPS
logP1.41ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.54 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.68 m3·mol-1ChemAxon
Polarizability23.16 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
May play a role in the adhesive and proteolytic events that occur during lymphocyte emigration or may function in ectodomain shedding of lymphocyte surface target proteins, such as FASL and CD40L. May be involved in sperm maturation.
Gene Name:
ADAM28
Uniprot ID:
Q9UKQ2
Molecular Weight:
87147.04 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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23