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

Identification

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Name
4R-Fluoro-N6-ethanimidoyl-L-lysine
Accession Number
DB01835  (EXPT01816)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 205.233
Monoisotopic: 205.12265493
Chemical Formula
C8H16FN3O2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
448269
PubChem Substance
46508853
HET
I58
PDB Entries
1r35

Clinical Trials

Clinical Trials
Not Available

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
Not Available

Taxonomy

Classification
Not classified

Targets

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. [PubMed:17139284]
  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:17016423]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on January 02, 2020 04:53