Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-omega-propyl-L-arginine
- DrugBank Accession Number
- DB02644
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-omega-propyl-L-arginine (DB02644)
- Weight
- Average: 217.2886
Monoisotopic: 217.166450936 - Chemical Formula
- C9H21N4O2
- 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 UNitric oxide synthase, inducible Not Available Humans UNitric oxide synthase 1 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. 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
- 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 / Fatty acids and conjugates / Guanidines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides / Monoalkylamines show 3 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Arginine or derivatives / Carbonyl group / Carboximidamide / Carboxylic acid / Fatty acid / Guanidine show 12 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
- AOMXURITGZJPKB-ZETCQYMHSA-O
- InChI
- InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1
- IUPAC Name
- (E)-[amino({[(4S)-4-amino-4-carboxybutyl]amino})methylidene](propyl)azanium
- SMILES
- [H]N([H])[C@@H](CCCN([H])C(\N([H])[H])=[N+](/[H])CCC)C(O)=O
References
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 6.25 mg/mL ALOGPS logP -0.25 ALOGPS logP -2.1 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 2.29 Chemaxon pKa (Strongest Basic) 12.26 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 68.89 m3·mol-1 Chemaxon Polarizability 24.44 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 + 0.6972 Blood Brain Barrier - 0.656 Caco-2 permeable - 0.6516 P-glycoprotein substrate Substrate 0.605 P-glycoprotein inhibitor I Non-inhibitor 0.9739 P-glycoprotein inhibitor II Non-inhibitor 0.805 Renal organic cation transporter Non-inhibitor 0.7988 CYP450 2C9 substrate Non-substrate 0.7768 CYP450 2D6 substrate Non-substrate 0.7103 CYP450 3A4 substrate Non-substrate 0.8094 CYP450 1A2 substrate Non-inhibitor 0.7748 CYP450 2C9 inhibitor Inhibitor 0.853 CYP450 2D6 inhibitor Inhibitor 0.8401 CYP450 2C19 inhibitor Inhibitor 0.8605 CYP450 3A4 inhibitor Non-inhibitor 0.9291 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9891 Ames test Non AMES toxic 0.5173 Carcinogenicity Non-carcinogens 0.8496 Biodegradation Ready biodegradable 0.8885 Rat acute toxicity 1.9779 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9085 hERG inhibition (predictor II) Non-inhibitor 0.9522
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9700000000-fd5238197c84e96588f1 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]- 144.53159 predictedDeepCCS 1.0 (2019) [M+H]+ 146.8896 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.01076 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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. Probably has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such SRR
- Specific Function
- arginine binding
- Gene Name
- NOS1
- Uniprot ID
- P29475
- Uniprot Name
- Nitric oxide synthase 1
- 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 August 01, 2020 13:44