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Identification
Name4r-Fluoro-N6-Ethanimidoyl-L-Lysine
Accession NumberDB01835  (EXPT01816)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
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
  • Halogenated fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid amidine
  • Amidine
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.8904
Blood Brain Barrier+0.8792
Caco-2 permeable-0.664
P-glycoprotein substrateSubstrate0.6282
P-glycoprotein inhibitor INon-inhibitor0.9687
P-glycoprotein inhibitor IINon-inhibitor0.9001
Renal organic cation transporterNon-inhibitor0.7921
CYP450 2C9 substrateNon-substrate0.6879
CYP450 2D6 substrateNon-substrate0.7314
CYP450 3A4 substrateNon-substrate0.7537
CYP450 1A2 substrateNon-inhibitor0.6955
CYP450 2C9 substrateNon-inhibitor0.8653
CYP450 2D6 substrateNon-inhibitor0.8802
CYP450 2C19 substrateNon-inhibitor0.8464
CYP450 3A4 substrateNon-inhibitor0.9212
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9865
Ames testAMES toxic0.5251
CarcinogenicityNon-carcinogens0.8474
BiodegradationNot ready biodegradable0.9443
Rat acute toxicity2.3046 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9922
hERG inhibition (predictor II)Non-inhibitor0.831
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.442 mg/mLALOGPS
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 Area99.2 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.62 m3·mol-1ChemAxon
Polarizability20.53 Å3ChemAxon
Number of Rings0ChemAxon
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 ReferenceNot Available
External Links
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