Identification
- Generic Name
- L-tyrosinamide
- DrugBank Accession Number
- DB03380
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for L-tyrosinamide (DB03380)
- Weight
- Average: 180.2038
Monoisotopic: 180.089877638 - Chemical Formula
- C9H12N2O2
- Synonyms
- (2S)-2-amino-3-(4-hydroxyphenyl)propanamide
- L-Tyrosine amide
- Tyrosinamide
- Tyrosine amide
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPro-neuropeptide Y Not Available Humans UValacyclovir hydrolase 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.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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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
- Tyrosine and derivatives
- Alternative Parents
- Phenylalanine and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Fatty amides / Primary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alpha-amino acid amide / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Fatty acyl show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- amino acid amide, L-tyrosine derivative (CHEBI:21412)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 05LU01CS4T
- CAS number
- 4985-46-0
- InChI Key
- PQFMNVGMJJMLAE-QMMMGPOBSA-N
- InChI
- InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-hydroxyphenyl)propanamide
- SMILES
- [H][C@](N)(CC1=CC=C(O)C=C1)C(N)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2bf9 / 2oci / 4yka / 5mgq / 6zrf / 6zrq / 6zrr
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 2.98 mg/mL ALOGPS logP -0.65 ALOGPS logP -0.19 ChemAxon logS -1.8 ALOGPS pKa (Strongest Acidic) 9.52 ChemAxon pKa (Strongest Basic) 8.03 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 89.34 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 48.92 m3·mol-1 ChemAxon Polarizability 18.56 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 + 0.9786 Blood Brain Barrier + 0.7497 Caco-2 permeable - 0.6161 P-glycoprotein substrate Non-substrate 0.5777 P-glycoprotein inhibitor I Non-inhibitor 0.9855 P-glycoprotein inhibitor II Non-inhibitor 0.994 Renal organic cation transporter Non-inhibitor 0.9253 CYP450 2C9 substrate Non-substrate 0.8612 CYP450 2D6 substrate Non-substrate 0.6282 CYP450 3A4 substrate Non-substrate 0.7229 CYP450 1A2 substrate Non-inhibitor 0.8907 CYP450 2C9 inhibitor Non-inhibitor 0.95 CYP450 2D6 inhibitor Non-inhibitor 0.9259 CYP450 2C19 inhibitor Non-inhibitor 0.8441 CYP450 3A4 inhibitor Non-inhibitor 0.7194 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.923 Ames test Non AMES toxic 0.8152 Carcinogenicity Non-carcinogens 0.8699 Biodegradation Not ready biodegradable 0.6813 Rat acute toxicity 2.3025 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9854 hERG inhibition (predictor II) Non-inhibitor 0.9724
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- NPY is implicated in the control of feeding and in secretion of gonadotrophin-release hormone.
- Gene Name
- NPY
- Uniprot ID
- P01303
- Uniprot Name
- Pro-neuropeptide Y
- Molecular Weight
- 10851.29 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolase activity
- Specific Function
- Serine hydrolase that catalyzes the hydrolytic activation of amino acid ester prodrugs of nucleoside analogs such as valacyclovir and valganciclovir. Activates valacyclovir to acyclovir. May play a...
- Gene Name
- BPHL
- Uniprot ID
- Q86WA6
- Uniprot Name
- Valacyclovir hydrolase
- Molecular Weight
- 32542.32 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52