3-Methylphenylalanine
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Identification
- Generic Name
- 3-Methylphenylalanine
- DrugBank Accession Number
- DB02685
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 179.2157
Monoisotopic: 179.094628665 - Chemical Formula
- C10H13NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin B 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Phenylalanine and derivatives
- Alternative Parents
- Phenylpropanoic acids / L-alpha-amino acids / Amphetamines and derivatives / Toluenes / Aralkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides show 3 more
- Substituents
- 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Y3C5V2444R
- CAS number
- Not Available
- InChI Key
- JZRBSTONIYRNRI-VIFPVBQESA-N
- InChI
- InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(3-methylphenyl)propanoic acid
- SMILES
- CC1=CC=CC(C[C@H](N)C(O)=O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2761494
- PubChem Substance
- 46505706
- ChemSpider
- 2042224
- ChEMBL
- CHEMBL1231013
- ZINC
- ZINC000001652106
- PDBe Ligand
- APD
- PDB Entries
- 1gmy / 6xie / 6xif
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 1.99 mg/mL ALOGPS logP -1.3 ALOGPS logP -0.67 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 2.58 Chemaxon pKa (Strongest Basic) 9.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 50.16 m3·mol-1 Chemaxon Polarizability 19.34 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 + 0.9783 Blood Brain Barrier + 0.6095 Caco-2 permeable + 0.6224 P-glycoprotein substrate Non-substrate 0.6449 P-glycoprotein inhibitor I Non-inhibitor 0.988 P-glycoprotein inhibitor II Non-inhibitor 0.9901 Renal organic cation transporter Non-inhibitor 0.9197 CYP450 2C9 substrate Non-substrate 0.8099 CYP450 2D6 substrate Non-substrate 0.7851 CYP450 3A4 substrate Non-substrate 0.7916 CYP450 1A2 substrate Non-inhibitor 0.8833 CYP450 2C9 inhibitor Non-inhibitor 0.976 CYP450 2D6 inhibitor Non-inhibitor 0.9665 CYP450 2C19 inhibitor Non-inhibitor 0.9847 CYP450 3A4 inhibitor Non-inhibitor 0.9218 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9883 Ames test Non AMES toxic 0.9231 Carcinogenicity Non-carcinogens 0.842 Biodegradation Ready biodegradable 0.592 Rat acute toxicity 1.8692 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9785 hERG inhibition (predictor II) Non-inhibitor 0.9513
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-053r-4900000000-fc6458e91e9891076963 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2900000000-17f9c7081542196b1b8e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2900000000-60408f06f7b2dfe31f0c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-2900000000-079b2a2f35e7b7335a88 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-067i-0900000000-0657ab9edfebe486ebb5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-9300000000-0ced1d558d523bd83441 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-6900000000-e172597345d11036e0c3 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]- 138.29987 predictedDeepCCS 1.0 (2019) [M+H]+ 140.69545 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.39043 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCathepsin B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Proteoglycan binding
- Specific Function
- Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
- Gene Name
- CTSB
- Uniprot ID
- P07858
- Uniprot Name
- Cathepsin B
- Molecular Weight
- 37821.35 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45