Willardiine

Identification

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Name
Willardiine
Accession Number
DB04129  (EXPT01797)
Type
Small Molecule
Groups
Experimental
Description

Willardiine is a compound isolated from seeds of Acacia willariana.

Structure
Thumb
Synonyms
  • beta-(2,4-Dihydroxypyrimidin-1-yl)alanine
Categories
UNII
Not Available
CAS number
21416-43-3
Weight
Average: 199.166
Monoisotopic: 199.059305782
Chemical Formula
C7H9N3O4
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutamate receptor 2Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
KEGG Compound
C03584
PubChem Compound
440053
PubChem Substance
46504988
ChemSpider
141740
BindingDB
17661
ChEBI
57543
ChEMBL
CHEMBL122005
HET
HWD
PDB Entries
1mqj

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility13.2 mg/mLALOGPS
logP-0.7ALOGPS
logP-1.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area101.73 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.01 m3·mol-1ChemAxon
Polarizability17.89 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6834
Blood Brain Barrier-0.7605
Caco-2 permeable-0.7445
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9852
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9274
CYP450 2C9 substrateNon-substrate0.8615
CYP450 2D6 substrateNon-substrate0.8532
CYP450 3A4 substrateNon-substrate0.7356
CYP450 1A2 substrateNon-inhibitor0.9699
CYP450 2C9 inhibitorNon-inhibitor0.9719
CYP450 2D6 inhibitorNon-inhibitor0.5883
CYP450 2C19 inhibitorNon-inhibitor0.9574
CYP450 3A4 inhibitorNon-inhibitor0.9815
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9975
Ames testNon AMES toxic0.7924
CarcinogenicityNon-carcinogens0.9135
BiodegradationNot ready biodegradable0.641
Rat acute toxicity1.8703 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9711
hERG inhibition (predictor II)Non-inhibitor0.9448
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Details
1. Glutamate 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 02, 2019 06:47