4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid

Identification

Name
4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid
Accession Number
DB04256  (EXPT02133)
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: 209.1986
Monoisotopic: 209.068807845
Chemical Formula
C10H11NO4
InChI Key
DNCAZYRLRMTVSF-JTQLQIEISA-N
InChI
InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
IUPAC Name
4-[(1S)-1-amino-1-carboxyethyl]benzoic acid
SMILES
C[[email protected]@](N)(C(O)=O)C1=CC=C(C=C1)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMetabotropic glutamate receptor 1Not 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
446355
PubChem Substance
46508907
ChemSpider
393737
BindingDB
50212325
ChEBI
43876
ChEMBL
CHEMBL257626
HET
MCG
PDB Entries
1iss

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 Solubility1.77 mg/mLALOGPS
logP-2.2ALOGPS
logP-1.4ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.46ChemAxon
pKa (Strongest Basic)9.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.33 m3·mol-1ChemAxon
Polarizability20.24 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8496
Blood Brain Barrier-0.5834
Caco-2 permeable-0.6706
P-glycoprotein substrateNon-substrate0.6401
P-glycoprotein inhibitor INon-inhibitor0.9895
P-glycoprotein inhibitor IINon-inhibitor0.9943
Renal organic cation transporterNon-inhibitor0.9584
CYP450 2C9 substrateNon-substrate0.8104
CYP450 2D6 substrateNon-substrate0.906
CYP450 3A4 substrateNon-substrate0.7605
CYP450 1A2 substrateNon-inhibitor0.9045
CYP450 2C9 inhibitorNon-inhibitor0.9566
CYP450 2D6 inhibitorNon-inhibitor0.9602
CYP450 2C19 inhibitorNon-inhibitor0.9513
CYP450 3A4 inhibitorNon-inhibitor0.8997
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9949
Ames testNon AMES toxic0.9688
CarcinogenicityNon-carcinogens0.7674
BiodegradationNot ready biodegradable0.8279
Rat acute toxicity1.6234 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9944
hERG inhibition (predictor II)Non-inhibitor0.9842
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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Benzoic acids / Benzoyl derivatives / Aralkylamines / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
Alpha-amino acid / Benzoic acid or derivatives / Benzoic acid / Benzoyl / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Dicarboxylic acid or derivatives / Amino acid / Carboxylic acid
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
non-proteinogenic alpha-amino acid (CHEBI:43876)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Glutamate receptor activity
Specific Function
G-protein coupled receptor for glutamate. Ligand binding causes a conformation change that triggers signaling via guanine nucleotide-binding proteins (G proteins) and modulates the activity of down...
Gene Name
GRM1
Uniprot ID
Q13255
Uniprot Name
Metabotropic glutamate receptor 1
Molecular Weight
132355.855 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 15:25