CP-195543
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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
- CP-195543
- DrugBank Accession Number
- DB13053
- Background
CP-195,543 has been used in trials studying the treatment of Arthritis, Rheumatoid.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 428.407
Monoisotopic: 428.123543581 - Chemical Formula
- C24H19F3O4
- Synonyms
- Not Available
- External IDs
- CP-195,543
- CP-195543
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 linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Diarylheptanoids
- Sub Class
- Linear diarylheptanoids
- Direct Parent
- Linear diarylheptanoids
- Alternative Parents
- Homoisoflavans / Trifluoromethylbenzenes / 1-benzopyrans / Benzoic acids / Benzoyl derivatives / Alkyl aryl ethers / Secondary alcohols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids show 4 more
- Substituents
- 1-benzopyran / Alcohol / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzopyran show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YB1F0V77MK
- CAS number
- 204981-48-6
- InChI Key
- NZQDWKCNBOELAI-KSFYIVLOSA-N
- InChI
- InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1
- IUPAC Name
- 2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]-4-(trifluoromethyl)benzoic acid
- SMILES
- O[C@@H]1[C@@H](CC2=CC=CC=C2)COC2=CC(=CC=C12)C1=CC(=CC=C1C(O)=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9823886
- PubChem Substance
- 347829182
- ChemSpider
- 7999633
- BindingDB
- 50215854
- ChEMBL
- CHEMBL301829
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated 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 0.00161 mg/mL ALOGPS logP 4.41 ALOGPS logP 5.24 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 3.65 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.38 m3·mol-1 Chemaxon Polarizability 41.92 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 splash10-03di-0006900000-384e35bdacb6243f59f8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-02ai-0119200000-d6b7339709d72b0e5304 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0296-1109600000-686cb3cfbc6b1c48d5f9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-07yi-0019700000-7460eb8b3bb072e3807c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002g-2139200000-d4d2580c69ac89bc8810 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1349400000-fcb4fc2dc135138f24c0 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]- 190.9837 predictedDeepCCS 1.0 (2019) [M+H]+ 193.37929 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.29182 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:28 / Updated at June 12, 2020 16:53