NAV

N-Alpha-Acetyl-3,5-Diiodotyrosylglycine

Identification

Generic Name
N-Alpha-Acetyl-3,5-Diiodotyrosylglycine
DrugBank Accession Number
DB02598
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 532.0696
Monoisotopic: 531.899208408
Chemical Formula
C13H14I2N2O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPeptidyl-glycine alpha-amidating monooxygenaseNot AvailableHumans
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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Tyrosine and derivatives / Phenylalanine and derivatives / N-acyl-alpha amino acids / Alpha amino acid amides / Amphetamines and derivatives / O-iodophenols / Iodobenzenes / Aryl iodides / Fatty amides / Acetamides
show 9 more
Substituents
2-halophenol / 2-iodophenol / Acetamide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amphetamine or derivatives / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide
show 26 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
SXRYVFRVDCDPKH-JTQLQIEISA-N
InChI
InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1
IUPAC Name
2-[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]acetic acid
SMILES
CC(=O)N[C@@H](CC1=CC(I)=C(O)C(I)=C1)C(=O)NCC(O)=O

References

General References
Not Available
PubChem Compound
447701
PubChem Substance
46507272
ChemSpider
394720
ZINC
ZINC000014880426
PDBe Ligand
IYG
PDB Entries
1opm

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.153 mg/mLALOGPS
logP2.56ALOGPS
logP1.35Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.54Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area115.73 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity96.07 m3·mol-1Chemaxon
Polarizability38.24 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6295
Blood Brain Barrier-0.6564
Caco-2 permeable-0.7458
P-glycoprotein substrateSubstrate0.6254
P-glycoprotein inhibitor INon-inhibitor0.9479
P-glycoprotein inhibitor IINon-inhibitor0.9871
Renal organic cation transporterNon-inhibitor0.9161
CYP450 2C9 substrateNon-substrate0.8065
CYP450 2D6 substrateNon-substrate0.8227
CYP450 3A4 substrateNon-substrate0.5601
CYP450 1A2 substrateNon-inhibitor0.7876
CYP450 2C9 inhibitorNon-inhibitor0.8702
CYP450 2D6 inhibitorNon-inhibitor0.8984
CYP450 2C19 inhibitorNon-inhibitor0.7496
CYP450 3A4 inhibitorNon-inhibitor0.8582
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8971
Ames testNon AMES toxic0.8411
CarcinogenicityNon-carcinogens0.9098
BiodegradationNot ready biodegradable0.9817
Rat acute toxicity2.4777 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9675
hERG inhibition (predictor II)Non-inhibitor0.8879
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-MSsplash10-056r-4001910000-fd1412d0fef4f2dd8980
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0102910000-1f041ffa85dda2130f9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-06ur-2200690000-d405973a55d0a5044e7e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2300920000-a06203bf5bebd010ac83
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2009600000-1fdda477109bb7d01352
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3900000000-29d35d62d98e1b8e2f79
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-3009200000-ee8a0ad7732345b1d095
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-189.97481
predicted
DeepCCS 1.0 (2019)
[M+H]+192.34193
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.70801
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptidyl-glycine alpha-amidating monooxygenase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Bifunctional enzyme that catalyzes 2 sequential steps in C-terminal alpha-amidation of peptides. The monooxygenase part produces an unstable peptidyl(2-hydroxyglycine) intermediate that is dismutat...
Gene Name
PAM
Uniprot ID
P19021
Uniprot Name
Peptidyl-glycine alpha-amidating monooxygenase
Molecular Weight
108331.35 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 August 01, 2020 13:44