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Identification
NameL-Tyrosinamide
Accession NumberDB03380  (EXPT03135)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
L-Tyrosine amide
Tyrosinamide
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNII05LU01CS4T
CAS number4985-46-0
WeightAverage: 180.2038
Monoisotopic: 180.089877638
Chemical FormulaC9H12N2O2
InChI KeyPQFMNVGMJJMLAE-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Pro-neuropeptide YProteinunknownNot AvailableHumanP01303 details
Valacyclovir hydrolaseProteinunknownNot AvailableHumanQ86WA6 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Phenylpropylamine
  • Amphetamine or derivatives
  • Aralkylamine
  • Phenol
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Monocyclic benzene moiety
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

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
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 role in detoxification processes. It is a specific alpha-amino acid ester hydrolase that prefers small, hydrophobic, and aromatic side chains and does not have a stringent requirement for the leaving...
Gene Name:
BPHL
Uniprot ID:
Q86WA6
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23