Fluoro-Willardiine

Identification

Name
Fluoro-Willardiine
Accession Number
DB02966  (EXPT01513)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 217.1545
Monoisotopic: 217.049883964
Chemical Formula
C7H8FN3O4
InChI Key
DBWPFHJYSTVBCZ-BYPYZUCNSA-N
InChI
InChI=1S/C7H8FN3O4/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-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
SMILES
N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutamate receptor 2Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
126569
PubChem Substance
46506706
ChemSpider
112461
BindingDB
50060635
ChEBI
42549
ChEMBL
CHEMBL123132
HET
FWD
PDB Entries
1mqi / 2al5 / 3rt6 / 4u1y / 4u21 / 4u22 / 4u23 / 4u5c / 5jei

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 Solubility3.83 mg/mLALOGPS
logP-1.7ALOGPS
logP-3.8ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.72ChemAxon
pKa (Strongest Basic)8.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.73 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.85 m3·mol-1ChemAxon
Polarizability17.72 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7198
Blood Brain Barrier-0.7553
Caco-2 permeable-0.7283
P-glycoprotein substrateSubstrate0.5177
P-glycoprotein inhibitor INon-inhibitor0.9768
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9259
CYP450 2C9 substrateNon-substrate0.8907
CYP450 2D6 substrateNon-substrate0.8491
CYP450 3A4 substrateNon-substrate0.7134
CYP450 1A2 substrateNon-inhibitor0.9157
CYP450 2C9 inhibitorNon-inhibitor0.9528
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9295
CYP450 3A4 inhibitorNon-inhibitor0.978
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9894
Ames testNon AMES toxic0.7834
CarcinogenicityNon-carcinogens0.892
BiodegradationNot ready biodegradable0.9845
Rat acute toxicity2.1598 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9761
hERG inhibition (predictor II)Non-inhibitor0.8989
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Hydroxypyrimidines / Aryl fluorides / Hydropyrimidines / Heteroaromatic compounds / Amino acids / Azacyclic compounds / Carboxylic acids / Monocarboxylic acids and derivatives
show 6 more
Substituents
L-alpha-amino acid / Halopyrimidine / Hydroxypyrimidine / Pyrimidone / Aryl fluoride / Aryl halide / Hydropyrimidine / Pyrimidine / Heteroaromatic compound / Amino acid
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, non-proteinogenic L-alpha-amino acid, L-alanine derivative (CHEBI:42549)

Targets

Details
1. Glutamate receptor 2
Kind
Protein
Organism
Human
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 November 02, 2018 05:26