Identification
- Generic Name
- 5-N-Allyl-arginine
- DrugBank Accession Number
- DB03892
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-N-Allyl-arginine (DB03892)
- Weight
- Average: 215.2728
Monoisotopic: 215.150800872 - Chemical Formula
- C9H19N4O2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, brain Not Available Humans - 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as arginine and derivatives. These are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Arginine and derivatives
- Alternative Parents
- L-alpha-amino acids / Guanidines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 2 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Arginine or derivatives / Carbonyl group / Carboximidamide / Carboxylic acid / Guanidine / Hydrocarbon derivative show 11 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
- ZPQWZDPOLXVMOU-ZETCQYMHSA-O
- InChI
- InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1
- IUPAC Name
- (E)-[(4S)-4-amino-4-carboxybutyl]({amino[(prop-2-en-1-yl)amino]methylidene})azanium
- SMILES
- N[C@@H](CCC\[NH+]=C(/N)NCC=C)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1k2s
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 logP -2.2 Chemaxon pKa (Strongest Acidic) 2.34 Chemaxon pKa (Strongest Basic) 12.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 115.34 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 68.78 m3·mol-1 Chemaxon Polarizability 23.68 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 - 0.7914 Blood Brain Barrier + 0.5194 Caco-2 permeable - 0.6458 P-glycoprotein substrate Substrate 0.5054 P-glycoprotein inhibitor I Non-inhibitor 0.9648 P-glycoprotein inhibitor II Non-inhibitor 0.7491 Renal organic cation transporter Non-inhibitor 0.7038 CYP450 2C9 substrate Non-substrate 0.8123 CYP450 2D6 substrate Non-substrate 0.7261 CYP450 3A4 substrate Non-substrate 0.8055 CYP450 1A2 substrate Non-inhibitor 0.7983 CYP450 2C9 inhibitor Non-inhibitor 0.676 CYP450 2D6 inhibitor Non-inhibitor 0.7952 CYP450 2C19 inhibitor Non-inhibitor 0.5846 CYP450 3A4 inhibitor Non-inhibitor 0.8992 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9924 Ames test AMES toxic 0.6508 Carcinogenicity Non-carcinogens 0.9079 Biodegradation Ready biodegradable 0.7435 Rat acute toxicity 2.0378 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8681 hERG inhibition (predictor II) Non-inhibitor 0.9594
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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 the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. P...
- Gene Name
- NOS1
- Uniprot ID
- P29475
- Uniprot Name
- Nitric oxide synthase, brain
- Molecular Weight
- 160969.095 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52