Identification
Name4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid
Accession NumberDB04256  (EXPT02133)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 209.1986
Monoisotopic: 209.068807845
Chemical FormulaC10H11NO4
InChI KeyDNCAZYRLRMTVSF-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[C@@](N)(C(O)=O)C1=CC=C(C=C1)C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Metabotropic glutamate receptor 1ProteinunknownNot AvailableHumanQ13255 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentAlpha amino acids
Alternative ParentsBenzoic acids / Benzoyl derivatives / Aralkylamines / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
SubstituentsAlpha-amino acid / Benzoic acid or derivatives / Benzoic acid / Benzoyl / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Dicarboxylic acid or derivatives / Amino acid / Carboxylic acid
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorsnon-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-stream effectors. Signaling activates a phosphatidylinositol-calcium second messenger system. May participate in the central action of glutamate in the CNS, such as long-term potentiation in the hipp...
Gene Name:
GRM1
Uniprot ID:
Q13255
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 June 11, 2017 20:54