NAV

Isoquinoline, 7-(2-(3,6-dihydro-4-(3-(trifluoromethyl)phenyl)-1(2h)-pyridinyl)ethyl)-

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

Identification

Generic Name
Isoquinoline, 7-(2-(3,6-dihydro-4-(3-(trifluoromethyl)phenyl)-1(2h)-pyridinyl)ethyl)-
DrugBank Accession Number
DB16204
Background

Isoquinoline, 7-(2-(3,6-dihydro-4-(3-(trifluoromethyl)phenyl)-1(2h)-pyridinyl)ethyl)- is under investigation in clinical trial NCT00545454 (Activity and Safety of Oral Administration of SSR150106XB for the Reduction of Inflammation in Patients With Active Rheumatoid Arthritis).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 382.43
Monoisotopic: 382.165683173
Chemical Formula
C23H21F3N2
Synonyms
Not Available
External IDs
  • SSR-150106
  • SSR-150106XB
  • SSR150106
  • SSR150106XB
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
5WX0OAF07I
CAS number
335267-09-9
InChI Key
ZXXHOPNSTZKWRI-UHFFFAOYSA-N
InChI
InChI=1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2
IUPAC Name
7-(2-{4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)isoquinoline
SMILES
FC(F)(F)C1=CC(=CC=C1)C1=CCN(CCC2=CC3=C(C=CN=C3)C=C2)CC1

References

General References
Not Available
ChemSpider
8018660
ChEMBL
CHEMBL4297498

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRheumatoid Arthritis1

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 Solubility0.00106 mg/mLALOGPS
logP5.02ALOGPS
logP5.01Chemaxon
logS-5.6ALOGPS
pKa (Strongest Basic)8.87Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area16.13 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity107.1 m3·mol-1Chemaxon
Polarizability38.97 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-001i-0009000000-d49d082ff7bdbb1f680e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0019000000-9afbde6659ed8e3b51e4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0209000000-b01ef33e2c92e52e3a6f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0029000000-0c0a0e209c1a1d2e6440
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0920000000-4c26666c6d6360b4cdc3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-0941000000-f6a34ded6287bd362878
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:15 / Updated at December 20, 2020 03:39