Turofexorate isopropyl
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Turofexorate isopropyl
- DrugBank Accession Number
- DB12719
- Background
Fxr 450 is under investigation in clinical trial NCT00509756 (Study Evaluating Turofexorate isopropyl in Healthy Japanese Men).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 438.4665
Monoisotopic: 438.175499054 - Chemical Formula
- C25H24F2N2O3
- Synonyms
- Turofexorate isopropyl
- External IDs
- FXR-450
- WAY-362450
- XL-335
- XL335
Pharmacology
- Indication
Not Available
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- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 3-alkylindoles
- Alternative Parents
- 3-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Azepines / Fluorobenzenes / Aryl fluorides / Heteroaromatic compounds / Tertiary carboxylic acid amides / Enoate esters show 9 more
- Substituents
- 3-alkylindole / 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Alpha,beta-unsaturated carboxylic ester / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azepine / Benzamide show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S6KDM312I5
- CAS number
- 629664-81-9
- InChI Key
- INASOKQDNHHMRE-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
- IUPAC Name
- propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
- SMILES
- CC(C)OC(=O)C1=CN(CC(C)(C)C2=C1NC1=CC=CC=C21)C(=O)C1=CC(F)=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10026128
- PubChem Substance
- 347828916
- ChemSpider
- 8201699
- BindingDB
- 28542
- ChEMBL
- CHEMBL454138
- ZINC
- ZINC000040848320
- PDBe Ligand
- 33Y
- PDB Entries
- 3fli / 5z12
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Not Available Healthy Volunteers (HV) 1 1 Terminated Not Available Healthy Volunteers (HV) 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00135 mg/mL ALOGPS logP 4.78 ALOGPS logP 5.11 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 13.58 Chemaxon pKa (Strongest Basic) -4.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 62.4 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 117.9 m3·mol-1 Chemaxon Polarizability 45.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-0600900000-5cc27ccf6c7323c2dde1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-33def4881b33a4fc2399 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000j-0209800000-ec41fa4c505233d1a364 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0023900000-0fa1739535d8beb344b3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1905000000-72a31feefbaeba6c4453 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0w4r-0019000000-2a4e5555400430741696 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]- 208.53392 predictedDeepCCS 1.0 (2019) [M+H]+ 210.92947 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.842 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:48 / Updated at February 21, 2021 18:53