L-Tyrosinamide

Identification

Name
L-Tyrosinamide
Accession Number
DB03380  (EXPT03135)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • L-Tyrosine amide
  • Tyrosinamide
Categories
UNII
05LU01CS4T
CAS number
4985-46-0
Weight
Average: 180.2038
Monoisotopic: 180.089877638
Chemical Formula
C9H12N2O2
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][[email protected]](N)(CC1=CC=C(O)C=C1)C(N)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPro-neuropeptide YNot AvailableHuman
UValacyclovir hydrolaseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
151243
PubChem Substance
46507172
ChemSpider
133298
ChEBI
21412
HET
TYC
PDB Entries
2bf9 / 2oci / 4yka / 5mgq

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility2.98 mg/mLALOGPS
logP-0.65ALOGPS
logP-0.19ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.52ChemAxon
pKa (Strongest Basic)8.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.92 m3·mol-1ChemAxon
Polarizability18.56 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9786
Blood Brain Barrier+0.7497
Caco-2 permeable-0.6161
P-glycoprotein substrateNon-substrate0.5777
P-glycoprotein inhibitor INon-inhibitor0.9855
P-glycoprotein inhibitor IINon-inhibitor0.994
Renal organic cation transporterNon-inhibitor0.9253
CYP450 2C9 substrateNon-substrate0.8612
CYP450 2D6 substrateNon-substrate0.6282
CYP450 3A4 substrateNon-substrate0.7229
CYP450 1A2 substrateNon-inhibitor0.8907
CYP450 2C9 inhibitorNon-inhibitor0.95
CYP450 2D6 inhibitorNon-inhibitor0.9259
CYP450 2C19 inhibitorNon-inhibitor0.8441
CYP450 3A4 inhibitorNon-inhibitor0.7194
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.923
Ames testNon AMES toxic0.8152
CarcinogenicityNon-carcinogens0.8699
BiodegradationNot ready biodegradable0.6813
Rat acute toxicity2.3025 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9854
hERG inhibition (predictor II)Non-inhibitor0.9724
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Tyrosine or derivatives / Phenylalanine or derivatives / Alpha-amino acid amide / Amphetamine or derivatives / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Aralkylamine / Monocyclic benzene moiety / Fatty amide / Fatty acyl
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
amino acid amide, L-tyrosine derivative (CHEBI:21412)

Targets

Kind
Protein
Organism
Human
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
  1. 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]
Kind
Protein
Organism
Human
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
  1. 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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:12