NAV

Itanapraced

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Itanapraced
DrugBank Accession Number
DB16825
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 325.16
Monoisotopic: 324.0120132
Chemical Formula
C16H11Cl2FO2
Synonyms
  • Itanapraced
External IDs
  • CHF 5074
  • CHF-5074
  • CHF5074
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
C35RF1MWQZ
CAS number
749269-83-8
InChI Key
LIYLTQQDABRNRX-UHFFFAOYSA-N
InChI
InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
IUPAC Name
1-{3',4'-dichloro-2-fluoro-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid
SMILES
OC(=O)C1(CC1)C1=CC(F)=C(C=C1)C1=CC=C(Cl)C(Cl)=C1

References

General References
Not Available
Human Metabolome Database
HMDB0250073
ChemSpider
8171990
BindingDB
50172482
ChEMBL
CHEMBL196945
ZINC
ZINC000003986651
PDBe Ligand
H50
PDB Entries
4i85 / 4i87 / 6r6i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAlzheimer's Disease (AD)3
2WithdrawnPreventionAlzheimer's Disease (AD)1
1CompletedNot AvailableAlzheimer's Disease (AD)1
1CompletedTreatmentAlzheimer's Disease (AD)2

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 Solubility0.00109 mg/mLALOGPS
logP4.98ALOGPS
logP5.24Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)3.89Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity79.6 m3·mol-1Chemaxon
Polarizability31.08 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-004i-0019000000-cb87b09e8c1df4a434f8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0091000000-553d8d7f1c7e8c35f022
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0091000000-baac39d07733aba03211
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0079000000-1ba823d53617bf7c3926
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9080000000-be0b714ee8c6076ce30a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gxw-1190000000-eef2aba27bfeec4ee4f1
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]-172.38538
predicted
DeepCCS 1.0 (2019)
[M+H]+174.74338
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.21138
predicted
DeepCCS 1.0 (2019)

Drug created at July 15, 2022 16:03 / Updated at December 01, 2022 11:30