CP-195543

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

Reduce drug development failure rates
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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 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
PubChem Compound
9823886
PubChem Substance
347829182
ChemSpider
7999633
BindingDB
50215854
ChEMBL
CHEMBL301829

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentRheumatoid 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 Solubility0.00161 mg/mLALOGPS
logP4.41ALOGPS
logP5.24Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.65Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity109.38 m3·mol-1Chemaxon
Polarizability41.92 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/MSsplash10-03di-0006900000-384e35bdacb6243f59f8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-02ai-0119200000-d6b7339709d72b0e5304
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0296-1109600000-686cb3cfbc6b1c48d5f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-07yi-0019700000-7460eb8b3bb072e3807c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002g-2139200000-d4d2580c69ac89bc8810
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1349400000-fcb4fc2dc135138f24c0
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]-190.9837
predicted
DeepCCS 1.0 (2019)
[M+H]+193.37929
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.29182
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:28 / Updated at June 12, 2020 16:53