Identification
- Generic Name
- 3',5'-Dinitro-N-Acetyl-L-Thyronine
- DrugBank Accession Number
- DB03239
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3',5'-Dinitro-N-Acetyl-L-Thyronine (DB03239)
- Weight
- Average: 405.3157
Monoisotopic: 405.080829093 - Chemical Formula
- C17H15N3O9
- 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
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
- Not Available
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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
- Phenylalanine and derivatives
- Alternative Parents
- Dinitrophenols / Diphenylethers / N-acyl-L-alpha-amino acids / Diarylethers / Phenylpropanoic acids / Amphetamines and derivatives / Nitrobenzenes / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds show 12 more
- Substituents
- 3-phenylpropanoic-acid / Acetamide / Allyl-type 1,3-dipolar organic compound / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound / Carbonyl group / Carboxamide group / Carboxylic acid show 29 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
- VZSQTOXQXPKQJX-ZDUSSCGKSA-N
- InChI
- InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1
- IUPAC Name
- (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitrophenoxy)phenyl]propanoic acid
- SMILES
- [H][C@@](CC1=CC=C(OC2=CC(=C(O)C(=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)(NC(C)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449394
- PubChem Substance
- 46507212
- ChemSpider
- 395939
- ZINC
- ZINC000002043134
- PDBe Ligand
- P28
- PDB Entries
- 2roy
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 0.00894 mg/mL ALOGPS logP 2.85 ALOGPS logP 1.97 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 2.98 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 182.14 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 95.42 m3·mol-1 Chemaxon Polarizability 36.82 Å3 Chemaxon Number of Rings 2 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 + 0.6267 Blood Brain Barrier - 0.7272 Caco-2 permeable - 0.5825 P-glycoprotein substrate Non-substrate 0.5639 P-glycoprotein inhibitor I Non-inhibitor 0.8008 P-glycoprotein inhibitor II Non-inhibitor 0.7999 Renal organic cation transporter Non-inhibitor 0.9381 CYP450 2C9 substrate Non-substrate 0.662 CYP450 2D6 substrate Non-substrate 0.847 CYP450 3A4 substrate Substrate 0.5297 CYP450 1A2 substrate Non-inhibitor 0.6768 CYP450 2C9 inhibitor Inhibitor 0.6589 CYP450 2D6 inhibitor Non-inhibitor 0.8858 CYP450 2C19 inhibitor Non-inhibitor 0.5053 CYP450 3A4 inhibitor Inhibitor 0.577 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6363 Ames test Non AMES toxic 0.6117 Carcinogenicity Non-carcinogens 0.6897 Biodegradation Not ready biodegradable 0.9036 Rat acute toxicity 2.5664 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.939 hERG inhibition (predictor II) Non-inhibitor 0.8115
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
Carriers
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
- Gene Name
- TTR
- Uniprot ID
- P02766
- Uniprot Name
- Transthyretin
- Molecular Weight
- 15886.88 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