N(G)-Iminoethylornithine
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Identification
- Generic Name
- N(G)-Iminoethylornithine
- DrugBank Accession Number
- DB03305
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 173.2129
Monoisotopic: 173.116426739 - Chemical Formula
- C7H15N3O2
- Synonyms
- L-NIO
- N(G)-Iminoethylornithine
- N5-(1-Iminoethyl)-L-ornithine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, endothelial 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
- 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
- Fatty acids and conjugates / Amino acids / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Aliphatic acyclic compound / Amidine / Amine / Amino acid / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid amidine / Fatty acid / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XQ6P9GL3YT
- CAS number
- 36889-13-1
- InChI Key
- UYZFAUAYFLEHRC-LURJTMIESA-N
- InChI
- InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1
- IUPAC Name
- (2S)-2-amino-5-ethanimidamidopentanoic acid
- SMILES
- CC(=N)NCCC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 107984
- PubChem Substance
- 46507343
- ChemSpider
- 97098
- BindingDB
- 50072297
- ChEMBL
- CHEMBL11471
- ZINC
- ZINC000001886324
- PDBe Ligand
- ILO
- PDB Entries
- 1ed6 / 4gw0
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 -2.9 Chemaxon pKa (Strongest Acidic) 2.53 Chemaxon pKa (Strongest Basic) 12.82 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 99.2 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 55.12 m3·mol-1 Chemaxon Polarizability 18.49 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 + 0.7453 Blood Brain Barrier + 0.8198 Caco-2 permeable - 0.713 P-glycoprotein substrate Substrate 0.5938 P-glycoprotein inhibitor I Non-inhibitor 0.9877 P-glycoprotein inhibitor II Non-inhibitor 0.952 Renal organic cation transporter Non-inhibitor 0.77 CYP450 2C9 substrate Non-substrate 0.6632 CYP450 2D6 substrate Non-substrate 0.7099 CYP450 3A4 substrate Non-substrate 0.7783 CYP450 1A2 substrate Non-inhibitor 0.8976 CYP450 2C9 inhibitor Non-inhibitor 0.9136 CYP450 2D6 inhibitor Non-inhibitor 0.9342 CYP450 2C19 inhibitor Non-inhibitor 0.9137 CYP450 3A4 inhibitor Non-inhibitor 0.9143 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9939 Ames test AMES toxic 0.5264 Carcinogenicity Non-carcinogens 0.8748 Biodegradation Ready biodegradable 0.713 Rat acute toxicity 1.6674 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9865 hERG inhibition (predictor II) Non-inhibitor 0.9511
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-009x-9100000000-a46ef70c7087e910539c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-30092990439afa9333e3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-0900000000-4194deeb535c3a862d31 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9100000000-1a44bf8391083c9bece1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9300000000-e3450beee573a73392a7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-9d7c0f274253f0be0184 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-1ec5dc999b4fbe2f29ca 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]- 147.865087 predictedDarkChem Lite v0.1.0 [M-H]- 134.93156 predictedDeepCCS 1.0 (2019) [M+H]+ 148.852087 predictedDarkChem Lite v0.1.0 [M+H]+ 137.68245 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.974787 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.10687 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNitric oxide synthase, endothelial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
- Gene Name
- NOS3
- Uniprot ID
- P29474
- Uniprot Name
- Nitric oxide synthase, endothelial
- Molecular Weight
- 133287.62 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