Identification
- Generic Name
- N-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine
- DrugBank Accession Number
- DB04150
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine (DB04150)
- Weight
- Average: 576.1222
Monoisotopic: 575.925423158 - Chemical Formula
- C15H18I2N2O6
- Synonyms
- Not Available
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeptidyl-glycine alpha-amidating monooxygenase 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. View sample adverse effects data in our new Data Library!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
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- TWMKRGDZEJLDDH-LKXWSVAYSA-N
- InChI
- InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1
- IUPAC Name
- (2R,3R)-2-[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]-3-hydroxybutanoic acid
- SMILES
- [H]N([C@@H](CC1=CC(I)=C(O)C(I)=C1)C(=O)N([H])[C@H]([C@@H](C)O)C(O)=O)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288651
- PubChem Substance
- 46505151
- ChemSpider
- 4450770
- ZINC
- ZINC000038377676
- PDBe Ligand
- IYT
- PDB Entries
- 1sdw
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 0.158 mg/mL ALOGPS logP 2.42 ALOGPS logP 1.28 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 2.57 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 135.96 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 106.53 m3·mol-1 Chemaxon Polarizability 42.86 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8267 Blood Brain Barrier - 0.6193 Caco-2 permeable - 0.7573 P-glycoprotein substrate Substrate 0.5655 P-glycoprotein inhibitor I Non-inhibitor 0.9724 P-glycoprotein inhibitor II Non-inhibitor 0.9856 Renal organic cation transporter Non-inhibitor 0.9626 CYP450 2C9 substrate Non-substrate 0.8256 CYP450 2D6 substrate Non-substrate 0.8518 CYP450 3A4 substrate Non-substrate 0.5914 CYP450 1A2 substrate Non-inhibitor 0.8234 CYP450 2C9 inhibitor Non-inhibitor 0.8845 CYP450 2D6 inhibitor Non-inhibitor 0.9137 CYP450 2C19 inhibitor Non-inhibitor 0.8938 CYP450 3A4 inhibitor Non-inhibitor 0.9273 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9199 Ames test Non AMES toxic 0.8796 Carcinogenicity Non-carcinogens 0.8843 Biodegradation Not ready biodegradable 0.9908 Rat acute toxicity 2.5639 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9882 hERG inhibition (predictor II) Non-inhibitor 0.9543
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
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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