CP-195543

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

Identification

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Name
CP-195543
Accession Number
DB13053
Type
Small Molecule
Groups
Investigational
Description

CP-195,543 has been used in trials studying the treatment of Arthritis, Rheumatoid.

Structure
Thumb
Synonyms
Not Available
External IDs
CP-195,543 / CP-195543
Categories
UNII
YB1F0V77MK
CAS number
204981-48-6
Weight
Average: 428.407
Monoisotopic: 428.123543581
Chemical Formula
C24H19F3O4
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Linear 1,7-diphenylheptane skeleton / Homoisoflavan / Homoisoflavonoid / Chromane / Benzopyran / Trifluoromethylbenzene / 1-benzopyran / Benzoic acid or derivatives / Benzoic acid / Benzoyl
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:28 / Updated on June 04, 2019 07:47