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Identification
Name4r-Fluoro-N6-Ethanimidoyl-L-Lysine
Accession NumberDB01835  (EXPT01816)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 205.2299
Monoisotopic: 205.122654976
Chemical FormulaC8H16FN3O2
InChI KeyLTCJJIZTKXNFGK-RQJHMYQMSA-N
InChI
InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1
IUPAC Name
(2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid
SMILES
CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsAmino Fatty Acids; Polyamines; Carboxamidines; Carboxylic Acids; Enolates; Monoalkylamines; Organofluorides; Alkyl Fluorides
Substituentsamidine; enolate; carboxylic acid amidine; carboxylic acid; polyamine; organofluoride; amine; organohalogen; primary amine; primary aliphatic amine; organonitrogen compound; alkyl halide; alkyl fluoride
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.8904
Blood Brain Barrier + 0.8792
Caco-2 permeable - 0.664
P-glycoprotein substrate Substrate 0.6282
P-glycoprotein inhibitor I Non-inhibitor 0.9687
P-glycoprotein inhibitor II Non-inhibitor 0.9001
Renal organic cation transporter Non-inhibitor 0.7921
CYP450 2C9 substrate Non-substrate 0.6879
CYP450 2D6 substrate Non-substrate 0.7314
CYP450 3A4 substrate Non-substrate 0.7537
CYP450 1A2 substrate Non-inhibitor 0.6955
CYP450 2C9 substrate Non-inhibitor 0.8653
CYP450 2D6 substrate Non-inhibitor 0.8802
CYP450 2C19 substrate Non-inhibitor 0.8464
CYP450 3A4 substrate Non-inhibitor 0.9212
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9865
Ames test AMES toxic 0.5251
Carcinogenicity Non-carcinogens 0.8474
Biodegradation Not ready biodegradable 0.9443
Rat acute toxicity 2.3046 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9922
hERG inhibition (predictor II) Non-inhibitor 0.831
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.42e-01 g/lALOGPS
logP-3.2ALOGPS
logP-3.1ChemAxon
logS-2.7ALOGPS
pKa (strongest acidic)2.54ChemAxon
pKa (strongest basic)12.76ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count4ChemAxon
polar surface area99.2ChemAxon
rotatable bond count6ChemAxon
refractivity59.62ChemAxon
polarizability20.53ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound448269
PubChem Substance46508853
ChemSpider11331477
HETI58
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Nitric oxide synthase, inducible

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nitric oxide synthase, inducible P35228 Details

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
  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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16