Identification
- Generic Name
- Iodo-Willardiine
- DrugBank Accession Number
- DB02818
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Iodo-Willardiine (DB02818)
- Weight
- Average: 325.0606
Monoisotopic: 324.955949179 - Chemical Formula
- C7H8IN3O4
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutamate receptor 2 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 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
- Pyrimidones / Halopyrimidines / Aryl iodides / Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Ureas / Amino acids / Lactams / Azacyclic compounds show 8 more
- Substituents
- Amine / Amino acid / Aromatic heteromonocyclic compound / Aryl halide / Aryl iodide / Azacycle / Carbonyl group / Carboxylic acid / Halopyrimidine / Heteroaromatic compound show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organoiodine compound, non-proteinogenic L-alpha-amino acid, L-alanine derivative (CHEBI:43500)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AXXYLTBQIQBTES-BYPYZUCNSA-N
- InChI
- InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
- SMILES
- N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447196
- PubChem Substance
- 46506600
- ChemSpider
- 394358
- BindingDB
- 50060627
- ChEMBL
- CHEMBL121915
- ZINC
- ZINC000002047688
- PDBe Ligand
- IWD
- PDB Entries
- 1mqg / 1my4 / 3t96
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 6.5 mg/mL ALOGPS logP -1.2 ALOGPS logP -3 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 0.99 Chemaxon pKa (Strongest Basic) 8.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.73 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 57.99 m3·mol-1 Chemaxon Polarizability 23.05 Å3 Chemaxon Number of Rings 1 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 - 0.677 Blood Brain Barrier - 0.8288 Caco-2 permeable - 0.7161 P-glycoprotein substrate Substrate 0.5065 P-glycoprotein inhibitor I Non-inhibitor 0.9813 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9244 CYP450 2C9 substrate Non-substrate 0.8773 CYP450 2D6 substrate Non-substrate 0.85 CYP450 3A4 substrate Non-substrate 0.7109 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9579 CYP450 2D6 inhibitor Non-inhibitor 0.9232 CYP450 2C19 inhibitor Non-inhibitor 0.9295 CYP450 3A4 inhibitor Non-inhibitor 0.9828 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9911 Ames test Non AMES toxic 0.8002 Carcinogenicity Non-carcinogens 0.9026 Biodegradation Not ready biodegradable 0.9852 Rat acute toxicity 2.1168 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.967 hERG inhibition (predictor II) Non-inhibitor 0.9188
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fbc-3191000000-fcea1243bb91bbbe144d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-add903d78fb4fd440bf7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2095000000-5142468c0058464d14a9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1093000000-699ed998bd0deaefb37a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0umi-4391000000-0c9d933eb04f64d17ad4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-4890000000-8a94ee4ef461f51cbf8d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-0fb30915cc995defc8c9 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]- 160.92665 predictedDeepCCS 1.0 (2019) [M+H]+ 163.28465 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.37779 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ionotropic glutamate receptor activity
- Specific Function
- Receptor for glutamate that functions as ligand-gated ion channel in the central nervous system and plays an important role in excitatory synaptic transmission. L-glutamate acts as an excitatory ne...
- Gene Name
- GRIA2
- Uniprot ID
- P42262
- Uniprot Name
- Glutamate receptor 2
- Molecular Weight
- 98820.32 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