Isoquinoline, 7-(2-(3,6-dihydro-4-(3-(trifluoromethyl)phenyl)-1(2h)-pyridinyl)ethyl)-
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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
- 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
- Weight
- Average: 382.43
Monoisotopic: 382.165683173 - Chemical Formula
- C23H21F3N2
- Synonyms
- Not Available
- External IDs
- SSR-150106
- SSR-150106XB
- SSR150106
- SSR150106XB
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
- 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
- External Links
- ChemSpider
- 8018660
- ChEMBL
- CHEMBL4297498
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Rheumatoid Arthritis 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 0.00106 mg/mL ALOGPS logP 5.02 ALOGPS logP 5.01 Chemaxon logS -5.6 ALOGPS pKa (Strongest Basic) 8.87 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 16.13 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 107.1 m3·mol-1 Chemaxon Polarizability 38.97 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes 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 splash10-001i-0009000000-d49d082ff7bdbb1f680e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0019000000-9afbde6659ed8e3b51e4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0209000000-b01ef33e2c92e52e3a6f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0029000000-0c0a0e209c1a1d2e6440 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-0920000000-4c26666c6d6360b4cdc3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-0941000000-f6a34ded6287bd362878 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at December 15, 2020 18:15 / Updated at December 20, 2020 03:39