Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB04189
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- N(2)-(2-carboxyethyl)-L-arginine
- DrugBank Accession Number
- DB04189
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N(2)-(2-carboxyethyl)-L-arginine (DB04189)
- Weight
- Average: 246.2636
Monoisotopic: 246.132805084 - Chemical Formula
- C9H18N4O4
- Synonyms
- L-N2-(2-Carboxyethyl)arginine
- N2-(2-Carboxyethyl)-L-arginine
- N2-(2-carboxyethyl)arginine
- N2-(carboxyethyl)-L-arginine
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
- Not Available
- 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
- 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 / Dicarboxylic acids and derivatives / Guanidines / Amino acids / Propargyl-type 1,3-dipolar organic compounds / Dialkylamines / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboximidamide / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Guanidine / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- guanidines, amino dicarboxylic acid, alpha-N-substituted L-arginine (CHEBI:15427)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OHWCFZJEIHZWMN-LURJTMIESA-N
- InChI
- InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1
- IUPAC Name
- (2S)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid
- SMILES
- NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1jgt
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 0.658 mg/mL ALOGPS logP -2.8 ALOGPS logP -5.5 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 1.72 Chemaxon pKa (Strongest Basic) 12.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 148.53 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 69.48 m3·mol-1 Chemaxon Polarizability 25.05 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8447 Blood Brain Barrier - 0.8429 Caco-2 permeable - 0.7431 P-glycoprotein substrate Substrate 0.5699 P-glycoprotein inhibitor I Non-inhibitor 0.9508 P-glycoprotein inhibitor II Non-inhibitor 0.8496 Renal organic cation transporter Non-inhibitor 0.8026 CYP450 2C9 substrate Non-substrate 0.7968 CYP450 2D6 substrate Non-substrate 0.763 CYP450 3A4 substrate Non-substrate 0.7957 CYP450 1A2 substrate Non-inhibitor 0.7624 CYP450 2C9 inhibitor Non-inhibitor 0.8735 CYP450 2D6 inhibitor Non-inhibitor 0.896 CYP450 2C19 inhibitor Non-inhibitor 0.8425 CYP450 3A4 inhibitor Non-inhibitor 0.8858 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9966 Ames test Non AMES toxic 0.6192 Carcinogenicity Non-carcinogens 0.946 Biodegradation Ready biodegradable 0.7761 Rat acute toxicity 1.8580 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8714 hERG inhibition (predictor II) Non-inhibitor 0.918
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f6x-9630000000-c707623ca81d01b01ea8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-0290000000-c7dc58618e5c61cf8fb5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-1390000000-51292553a23794bd60ff Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-2920000000-bcb8b1ca6058b5ff6252 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-4930000000-f25f158d2b89616785cc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-9400000000-7a5c62cdd06dcf99bd4b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-f87d69c71fbb36fc432d 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]- 150.88292 predictedDeepCCS 1.0 (2019) [M+H]+ 153.2409 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.33406 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52