N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE
Star0
Identification
- Generic Name
- N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE
- DrugBank Accession Number
- DB07963
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 447.1721
Monoisotopic: 446.977907707 - Chemical Formula
- C16H12F2INO4
- 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
- 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. 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
- 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 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
- YZQVXOZCPWWABX-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)
- IUPAC Name
- 3-({2',4'-difluoro-4-hydroxy-5-iodo-[1,1'-biphenyl]-3-yl}formamido)propanoic acid
- SMILES
- OC(=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
- 25150856
- PubChem Substance
- 99444434
- ChemSpider
- 25057445
- ZINC
- ZINC000053683317
- PDBe Ligand
- IFB
- PDB Entries
- 3fcb
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 0.0331 mg/mL ALOGPS logP 3.39 ALOGPS logP 3.97 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.04 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 91.73 m3·mol-1 Chemaxon Polarizability 35.74 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 + 0.914 Blood Brain Barrier + 0.841 Caco-2 permeable - 0.5594 P-glycoprotein substrate Non-substrate 0.6379 P-glycoprotein inhibitor I Non-inhibitor 0.7599 P-glycoprotein inhibitor II Non-inhibitor 0.8989 Renal organic cation transporter Non-inhibitor 0.8599 CYP450 2C9 substrate Non-substrate 0.7895 CYP450 2D6 substrate Non-substrate 0.7822 CYP450 3A4 substrate Non-substrate 0.5432 CYP450 1A2 substrate Non-inhibitor 0.7386 CYP450 2C9 inhibitor Non-inhibitor 0.8557 CYP450 2D6 inhibitor Non-inhibitor 0.8097 CYP450 2C19 inhibitor Non-inhibitor 0.8854 CYP450 3A4 inhibitor Non-inhibitor 0.9179 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7861 Ames test Non AMES toxic 0.8266 Carcinogenicity Non-carcinogens 0.8815 Biodegradation Not ready biodegradable 0.9791 Rat acute toxicity 2.4409 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9681 hERG inhibition (predictor II) Non-inhibitor 0.6664
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-06r2-0009700000-50ac7ba850c34ebcbcdb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00c0-0109400000-b912259d065360e43464 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0009000000-0f330a4e23b8b07b92e7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-1009000000-bc2ac86b219360707ca4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0596-5029100000-fc5ffb074168373caf40 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9002100000-55e80c8b089d2d0d6cba Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.03842 predictedDeepCCS 1.0 (2019) [M+H]+ 193.49556 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.6733 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsTransthyretin
- 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