(S)-alpha-methyl-4-carboxyphenylglycine
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Identification
- Generic Name
- (S)-alpha-methyl-4-carboxyphenylglycine
- DrugBank Accession Number
- DB04256
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 209.1986
Monoisotopic: 209.068807845 - Chemical Formula
- C10H11NO4
- Synonyms
- (+)-MCPG
- (+)-α-methyl-4-carboxyphenylglycine
- (S)-(+)-α-amino-4-carboxy-2-methylbenzeneacetic
- (S)-(+)-α-methyl-4-carboxyphenylglycine
- (S)-a-methyl-4-carboxyphenylglycine
- (S)-MCPG
- (S)-α-methyl-4-carboxyphenylglycine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMetabotropic glutamate receptor 1 Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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 / Amine / Amino acid / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carbonyl group show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- non-proteinogenic alpha-amino acid (CHEBI:43876)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 61F6J48NHR
- CAS number
- 150145-89-4
- 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[C@@](N)(C(O)=O)C1=CC=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446355
- PubChem Substance
- 46508907
- ChemSpider
- 393737
- BindingDB
- 50212325
- ChEBI
- 43876
- ChEMBL
- CHEMBL257626
- ZINC
- ZINC000002559035
- PDBe Ligand
- MCG
- PDB Entries
- 1iss
Clinical Trials
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
Property Value Source Water Solubility 1.77 mg/mL ALOGPS logP -2.2 ALOGPS logP -1.4 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.46 Chemaxon pKa (Strongest Basic) 8.89 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.62 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 52.33 m3·mol-1 Chemaxon Polarizability 20.32 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8496 Blood Brain Barrier - 0.5834 Caco-2 permeable - 0.6706 P-glycoprotein substrate Non-substrate 0.6401 P-glycoprotein inhibitor I Non-inhibitor 0.9895 P-glycoprotein inhibitor II Non-inhibitor 0.9943 Renal organic cation transporter Non-inhibitor 0.9584 CYP450 2C9 substrate Non-substrate 0.8104 CYP450 2D6 substrate Non-substrate 0.906 CYP450 3A4 substrate Non-substrate 0.7605 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9566 CYP450 2D6 inhibitor Non-inhibitor 0.9602 CYP450 2C19 inhibitor Non-inhibitor 0.9513 CYP450 3A4 inhibitor Non-inhibitor 0.8997 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9949 Ames test Non AMES toxic 0.9688 Carcinogenicity Non-carcinogens 0.7674 Biodegradation Not ready biodegradable 0.8279 Rat acute toxicity 1.6234 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9944 hERG inhibition (predictor II) Non-inhibitor 0.9842
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03dj-3900000000-99f1954e6fd9540cb35e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002e-0910000000-40b88107a0278d1d3819 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-49d8ce64772a70d04eac Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02ft-0900000000-630fd1be4830ac463381 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-60ac2a165bf05b575681 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-0900000000-6d47ba2e1bd5a3a3b4f4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-3900000000-c02fdad480bb18ae7e4b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.5843913 predictedDarkChem Lite v0.1.0 [M-H]- 143.16232 predictedDeepCCS 1.0 (2019) [M+H]+ 154.1282913 predictedDarkChem Lite v0.1.0 [M+H]+ 145.5579 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.1368913 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.47052 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMetabotropic glutamate receptor 1
- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52