Willardiine
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Identification
- Generic Name
- Willardiine
- DrugBank Accession Number
- DB04129
- Background
Willardiine is a compound isolated from seeds of Acacia willariana.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 199.166
Monoisotopic: 199.059305782 - Chemical Formula
- C7H9N3O4
- Synonyms
- beta-(2,4-Dihydroxypyrimidin-1-yl)alanine
Pharmacology
- Indication
Not Available
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- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X2R4I0X4W9
- CAS number
- 21416-43-3
- InChI Key
- KCGPSMHZJWSWPT-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H9N3O4/c8-14-6(12)2-4-10-3-1-5(11)9-7(10)13/h1,3H,2,4,8H2,(H,9,11,13)
- IUPAC Name
- amino 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoate
- SMILES
- NOC(=O)CCN1C=CC(=O)NC1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1mqj
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 13.2 mg/mL ALOGPS logP -0.7 ALOGPS logP -1.3 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 9.76 Chemaxon pKa (Strongest Basic) 2.97 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.73 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 46.01 m3·mol-1 Chemaxon Polarizability 17.89 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 + 0.6834 Blood Brain Barrier - 0.7605 Caco-2 permeable - 0.7445 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9852 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9274 CYP450 2C9 substrate Non-substrate 0.8615 CYP450 2D6 substrate Non-substrate 0.8532 CYP450 3A4 substrate Non-substrate 0.7356 CYP450 1A2 substrate Non-inhibitor 0.9699 CYP450 2C9 inhibitor Non-inhibitor 0.9719 CYP450 2D6 inhibitor Non-inhibitor 0.5883 CYP450 2C19 inhibitor Non-inhibitor 0.9574 CYP450 3A4 inhibitor Non-inhibitor 0.9815 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9975 Ames test Non AMES toxic 0.7924 Carcinogenicity Non-carcinogens 0.9135 Biodegradation Not ready biodegradable 0.641 Rat acute toxicity 1.8703 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9711 hERG inhibition (predictor II) Non-inhibitor 0.9448
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0790000000-396837a387f1f0f1a3fc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1900000000-ea5b4d0fc9b261484c62 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0i00-3920000000-02ead0c294bf97616130 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-2900000000-beb04a000a126621be69 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00r5-9200000000-838afc12eb78afb91b40 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-b8ab9e031a02b32a09b5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsGlutamate receptor 2
- 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