NAV

Turofexorate isopropyl

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
3D
Similar Structures
Weight
Average: 438.4665
Monoisotopic: 438.175499054
Chemical Formula
C25H24F2N2O3
Synonyms
  • Turofexorate isopropyl
External IDs
  • FXR-450
  • WAY-362450
  • XL-335
  • XL335
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
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
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers (HV)1
1TerminatedNot AvailableHealthy 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
PropertyValueSource
Water Solubility0.00135 mg/mLALOGPS
logP4.78ALOGPS
logP5.11Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)13.58Chemaxon
pKa (Strongest Basic)-4.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area62.4 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity117.9 m3·mol-1Chemaxon
Polarizability45.62 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0600900000-5cc27ccf6c7323c2dde1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-33def4881b33a4fc2399
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000j-0209800000-ec41fa4c505233d1a364
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0023900000-0fa1739535d8beb344b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1905000000-72a31feefbaeba6c4453
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w4r-0019000000-2a4e5555400430741696
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.53392
predicted
DeepCCS 1.0 (2019)
[M+H]+210.92947
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.842
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:48 / Updated at February 21, 2021 18:53