Identification
- Generic Name
- METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE
- DrugBank Accession Number
- DB07962
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE (DB07962)
- Weight
- Average: 461.1986
Monoisotopic: 460.993557771 - Chemical Formula
- C17H14F2INO4
- 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Beta amino acids and derivatives / 3-halobenzoic acids and derivatives / Salicylamides / Benzamides / Benzoyl derivatives / O-iodophenols / Fluorobenzenes / Iodobenzenes / Aryl fluorides / Aryl iodides show 11 more
- Substituents
- 2-halophenol / 2-iodophenol / 3-halobenzoic acid or derivatives / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Aryl iodide / Benzamide / Benzoic acid or derivatives / Benzoyl show 27 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
- ZMRRBWRMQPQQAN-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
- IUPAC Name
- methyl 3-({2',4'-difluoro-4-hydroxy-5-iodo-[1,1'-biphenyl]-3-yl}formamido)propanoate
- SMILES
- COC(=O)CCNC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25150855
- PubChem Substance
- 99444433
- ChemSpider
- 25057967
- ZINC
- ZINC000053683312
- PDBe Ligand
- IFA
- PDB Entries
- 3fc8
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 0.011 mg/mL ALOGPS logP 3.39 ALOGPS logP 4.12 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 6.83 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.63 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 96.5 m3·mol-1 Chemaxon Polarizability 38.03 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 + 0.7805 Blood Brain Barrier + 0.7625 Caco-2 permeable - 0.5164 P-glycoprotein substrate Substrate 0.5559 P-glycoprotein inhibitor I Non-inhibitor 0.7195 P-glycoprotein inhibitor II Non-inhibitor 0.6725 Renal organic cation transporter Non-inhibitor 0.8072 CYP450 2C9 substrate Non-substrate 0.7156 CYP450 2D6 substrate Non-substrate 0.7522 CYP450 3A4 substrate Substrate 0.5635 CYP450 1A2 substrate Non-inhibitor 0.633 CYP450 2C9 inhibitor Non-inhibitor 0.7218 CYP450 2D6 inhibitor Non-inhibitor 0.7148 CYP450 2C19 inhibitor Non-inhibitor 0.7528 CYP450 3A4 inhibitor Non-inhibitor 0.5773 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5815 Ames test Non AMES toxic 0.8043 Carcinogenicity Non-carcinogens 0.876 Biodegradation Not ready biodegradable 0.9937 Rat acute toxicity 2.5312 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9683 hERG inhibition (predictor II) Inhibitor 0.5727
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- 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 September 15, 2010 21:27 / Updated at June 12, 2020 16:52