Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4R-Fluoro-N6-ethanimidoyl-L-lysine
- DrugBank Accession Number
- DB01835
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4R-Fluoro-N6-ethanimidoyl-L-lysine (DB01835)
- Weight
- Average: 205.233
Monoisotopic: 205.12265493 - Chemical Formula
- C8H16FN3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism ANitric oxide synthase, inducible inhibitorHumans - 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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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
- External Links
- PDB Entries
- 1r35
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 1.31 mg/mL ALOGPS logP -3.2 ALOGPS logP -3.2 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 2.54 Chemaxon pKa (Strongest Basic) 11.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 101.7 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 49.32 m3·mol-1 Chemaxon Polarizability 20.47 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.8653 CYP450 2D6 inhibitor Non-inhibitor 0.8802 CYP450 2C19 inhibitor Non-inhibitor 0.8464 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0390000000-83767391db1c700a3f9e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-3490000000-1d73ef19c440dc124797 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0i2d-5900000000-53f6abff4fd13042f36a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0aor-9100000000-e14439601c34b4b8dc34 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0596-9200000000-1a8e60bc83be2a201071 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9100000000-9541b616026304132522 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body (PubMed:7504305, PubMed:7531687, PubMed:7544004, PubMed:7682706). In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such PTGS2/COX2 (By similarity). As component of the iNOS-S100A8/9 transnitrosylase complex involved in the selective inflammatory stimulus-dependent S-nitrosylation of GAPDH on 'Cys-247' implicated in regulation of the GAIT complex activity and probably multiple targets including ANXA5, EZR, MSN and VIM (PubMed:25417112). Involved in inflammation, enhances the synthesis of pro-inflammatory mediators such as IL6 and IL8 (PubMed:19688109).
- Specific Function
- arginine binding
- Gene Name
- NOS2
- Uniprot ID
- P35228
- Uniprot Name
- Nitric oxide synthase, inducible
- Molecular Weight
- 131116.3 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22