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Identification
Name4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid
Accession NumberDB04256  (EXPT02133)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 209.1986
Monoisotopic: 209.068807845
Chemical FormulaC10H11NO4
InChI KeyDNCAZYRLRMTVSF-SNVBAGLBSA-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-/m1/s1
IUPAC Name
4-[(1R)-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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot 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
ADMET
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 )
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
Polarizability20.29 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 2-phenylpropanoic-acid
  • L-alpha-amino acid
  • D-alpha-amino acid
  • Phenylacetate
  • Alpha-amino acid or derivatives
  • Alpha-amino acid
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Aralkylamine
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24