NAV

4R-Fluoro-N6-ethanimidoyl-L-lysine

Identification

Generic Name
4R-Fluoro-N6-ethanimidoyl-L-lysine
DrugBank Accession Number
DB01835
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 205.233
Monoisotopic: 205.12265493
Chemical Formula
C8H16FN3O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, inducibleNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Halogenated fatty acids / Amino acids / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Carboxamidines / Organofluorides / Organic oxides
show 4 more
Substituents
Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Amidine / Amine / Amino acid / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid amidine
show 18 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LTCJJIZTKXNFGK-BQBZGAKWSA-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-/m0/s1
IUPAC Name
(2S,4S)-2-amino-6-[(E)-(1-aminoethylidene)amino]-4-fluorohexanoic acid
SMILES
[H]N([H])[C@@H](C[C@@H](F)CC\N=C(/C)N([H])[H])C(O)=O

References

General References
Not Available
PubChem Compound
448269
PubChem Substance
46508853
PDBe Ligand
I58
PDB Entries
1r35

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility1.31 mg/mLALOGPS
logP-3.2ALOGPS
logP-3.2Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)2.54Chemaxon
pKa (Strongest Basic)11.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area101.7 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity49.32 m3·mol-1Chemaxon
Polarizability20.47 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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 inhibitorNon-inhibitor0.8653
CYP450 2D6 inhibitorNon-inhibitor0.8802
CYP450 2C19 inhibitorNon-inhibitor0.8464
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0390000000-83767391db1c700a3f9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3490000000-1d73ef19c440dc124797
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0i2d-5900000000-53f6abff4fd13042f36a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9100000000-e14439601c34b4b8dc34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0596-9200000000-1a8e60bc83be2a201071
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-9541b616026304132522
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Nitric oxide synthase, inducible
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity ...
Gene Name
NOS2
Uniprot ID
P35228
Uniprot Name
Nitric oxide synthase, inducible
Molecular Weight
131116.3 Da
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52