4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE
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Identification
- Generic Name
- 4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE
- DrugBank Accession Number
- DB08617
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 247.2137
Monoisotopic: 247.082013248 - Chemical Formula
- C11H12F3NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine--tRNA ligase, cytoplasmic 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
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- 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 / Aralkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organofluorides / Organic oxides show 4 more
- Substituents
- 3-phenylpropanoic-acid / Alkyl fluoride / Alkyl halide / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid show 17 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VXIZYDKGLBPCAQ-VIFPVBQESA-N
- InChI
- InChI=1S/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
- SMILES
- [H][C@](N)(CC1=CC=C(CC(F)(F)F)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24764430
- PubChem Substance
- 99445088
- ChemSpider
- 25058094
- ZINC
- ZINC000024981830
- PDBe Ligand
- TFQ
- PDB Entries
- 3d6v
Clinical Trials
- Clinical Trials
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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 0.363 mg/mL ALOGPS logP -0.9 ALOGPS logP -0.037 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 2.14 Chemaxon pKa (Strongest Basic) 9.44 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 5 Chemaxon Refractivity 55.54 m3·mol-1 Chemaxon Polarizability 21.67 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9925 Blood Brain Barrier + 0.8723 Caco-2 permeable + 0.7001 P-glycoprotein substrate Non-substrate 0.7345 P-glycoprotein inhibitor I Non-inhibitor 0.972 P-glycoprotein inhibitor II Non-inhibitor 0.9746 Renal organic cation transporter Non-inhibitor 0.9327 CYP450 2C9 substrate Non-substrate 0.8698 CYP450 2D6 substrate Non-substrate 0.8089 CYP450 3A4 substrate Non-substrate 0.7917 CYP450 1A2 substrate Non-inhibitor 0.8594 CYP450 2C9 inhibitor Non-inhibitor 0.9292 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9264 CYP450 3A4 inhibitor Non-inhibitor 0.8669 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9847 Ames test Non AMES toxic 0.9526 Carcinogenicity Non-carcinogens 0.8061 Biodegradation Not ready biodegradable 0.9446 Rat acute toxicity 2.5949 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9914 hERG inhibition (predictor II) Non-inhibitor 0.9133
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ul3-4960000000-43cf681ef6dc2abbfecb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7a-0690000000-21c31b477e534bfd5d50 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-0190000000-ae8f8012dfce55bffe07 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0930000000-2e68569d2731c26c2528 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2920000000-36d160cb35cafddeed88 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0900000000-ecc6da9f1ad44f0fc427 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2920000000-186734095014405d3e09 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]- 151.98927 predictedDeepCCS 1.0 (2019) [M+H]+ 154.38487 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.37325 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine--tRNA ligase, cytoplasmic
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tyrosine--tRNA ligase that catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction: tyrosine is first activated by ATP to form Tyr-AMP and then transferred to the acceptor end of tRNA(Tyr) (Probable) (PubMed:25533949). Also acts as a positive regulator of poly-ADP-ribosylation in the nucleus, independently of its tyrosine--tRNA ligase activity (PubMed:25533949). Activity is switched upon resveratrol-binding: resveratrol strongly inhibits the tyrosine--tRNA ligase activity and promotes relocalization to the nucleus, where YARS1 specifically stimulates the poly-ADP-ribosyltransferase activity of PARP1 (PubMed:25533949)
- Specific Function
- ATP binding
- Gene Name
- YARS1
- Uniprot ID
- P54577
- Uniprot Name
- Tyrosine--tRNA ligase, cytoplasmic
- Molecular Weight
- 59143.025 Da
References
- 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 September 15, 2010 21:33 / Updated at June 12, 2020 16:52