Bromo-Willardiine

Identification

Name
Bromo-Willardiine
Accession Number
DB04000  (EXPT00785)
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: 278.06
Monoisotopic: 276.969818406
Chemical Formula
C7H8BrN3O4
InChI Key
AEKIJKSVXKWGRJ-BYPYZUCNSA-N
InChI
InChI=1S/C7H8BrN3O4/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-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
SMILES
N[[email protected]@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
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
167842
PubChem Substance
46506954
ChemSpider
146824
BindingDB
50060636
ChEMBL
CHEMBL333964
HET
BWD
PDB Entries
1mqh / 1mxu / 1my3

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 Solubility3.41 mg/mLALOGPS
logP-0.8ALOGPS
logP-3.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.01ChemAxon
pKa (Strongest Basic)8.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.73 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.26 m3·mol-1ChemAxon
Polarizability21 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6462
Blood Brain Barrier-0.8228
Caco-2 permeable-0.7183
P-glycoprotein substrateSubstrate0.5067
P-glycoprotein inhibitor INon-inhibitor0.9795
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9154
CYP450 2C9 substrateNon-substrate0.8895
CYP450 2D6 substrateNon-substrate0.8494
CYP450 3A4 substrateNon-substrate0.7111
CYP450 1A2 substrateNon-inhibitor0.89
CYP450 2C9 inhibitorNon-inhibitor0.953
CYP450 2D6 inhibitorNon-inhibitor0.8918
CYP450 2C19 inhibitorNon-inhibitor0.9192
CYP450 3A4 inhibitorNon-inhibitor0.9761
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.986
Ames testNon AMES toxic0.7967
CarcinogenicityNon-carcinogens0.8989
BiodegradationNot ready biodegradable0.9621
Rat acute toxicity2.0850 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9737
hERG inhibition (predictor II)Non-inhibitor0.9129
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 / Aryl bromides / Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Ureas / Amino acids / Lactams / Azacyclic compounds
show 8 more
Substituents
L-alpha-amino acid / Halopyrimidine / Pyrimidone / Aryl bromide / Aryl halide / Hydropyrimidine / Pyrimidine / Vinylogous amide / Heteroaromatic compound / Lactam
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organobromine compound, non-proteinogenic L-alpha-amino acid, L-alanine derivative (CHEBI:47280)

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 December 01, 2017 15:21