N-acetyl-L-arginine
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Identification
- Generic Name
- N-acetyl-L-arginine
- DrugBank Accession Number
- DB01985
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 216.2376
Monoisotopic: 216.122240398 - Chemical Formula
- C8H16N4O3
- Synonyms
- N-Ac-L-Arg-OH
- N-alpha-L-acetyl-arginine
- N2-Acetyl-L-arginine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UClavaminate synthase 1 Not Available Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602) - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated 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
- N-acyl-L-alpha-amino acids
- Alternative Parents
- Fatty acids and conjugates / Acetamides / Secondary carboxylic acid amides / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Acetamide / Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboximidamide / Carboxylic acid / Fatty acid / Guanidine / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 10 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- N-acetyl-L-amino acid (CHEBI:40521)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TQ7DL04CAE
- CAS number
- 155-84-0
- InChI Key
- SNEIUMQYRCDYCH-LURJTMIESA-N
- InChI
- InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
- IUPAC Name
- (2S)-5-carbamimidamido-2-acetamidopentanoic acid
- SMILES
- CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0004620
- PubChem Compound
- 67427
- PubChem Substance
- 46508435
- ChemSpider
- 60752
- ChEBI
- 40521
- ZINC
- ZINC000001847640
- PDBe Ligand
- AAG
- PDB Entries
- 1dry / 4fxa / 5jgi
Clinical Trials
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 0.767 mg/mL ALOGPS logP -1.7 ALOGPS logP -3.3 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 3.59 Chemaxon pKa (Strongest Basic) 12.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 128.3 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 63.37 m3·mol-1 Chemaxon Polarizability 22.03 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 + 0.7174 Blood Brain Barrier + 0.8969 Caco-2 permeable - 0.7982 P-glycoprotein substrate Substrate 0.5194 P-glycoprotein inhibitor I Non-inhibitor 0.9579 P-glycoprotein inhibitor II Non-inhibitor 0.8704 Renal organic cation transporter Non-inhibitor 0.8627 CYP450 2C9 substrate Non-substrate 0.7345 CYP450 2D6 substrate Non-substrate 0.7599 CYP450 3A4 substrate Non-substrate 0.7326 CYP450 1A2 substrate Non-inhibitor 0.9043 CYP450 2C9 inhibitor Non-inhibitor 0.8903 CYP450 2D6 inhibitor Non-inhibitor 0.9375 CYP450 2C19 inhibitor Non-inhibitor 0.8711 CYP450 3A4 inhibitor Non-inhibitor 0.8393 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9935 Ames test Non AMES toxic 0.5388 Carcinogenicity Non-carcinogens 0.9155 Biodegradation Ready biodegradable 0.8578 Rat acute toxicity 1.8562 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.989 hERG inhibition (predictor II) Non-inhibitor 0.9605
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-9300000000-1ceaef8ce37a7b0824d7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-016s-0940000000-a4453a1b27495a0e24dc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0910000000-197ec4937e96ce2727c2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1900000000-e9b1a7237bbdfaf4350a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pka-2900000000-8e947b183ffd1b162adb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9200000000-c278e99eb24aec39cbdf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9600000000-2509acd33ff0555c234c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.5915443 predictedDarkChem Lite v0.1.0 [M-H]- 141.21086 predictedDeepCCS 1.0 (2019) [M+H]+ 156.1483443 predictedDarkChem Lite v0.1.0 [M+H]+ 143.56886 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.9888443 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.96681 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsClavaminate synthase 1
- Kind
- Protein
- Organism
- Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602)
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Not Available
- Gene Name
- cs1
- Uniprot ID
- Q05581
- Uniprot Name
- Clavaminate synthase 1
- Molecular Weight
- 35369.325 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52