CCX-354

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
CCX-354
Accession Number
DB12963
Type
Small Molecule
Groups
Investigational
Description

CCX354-C has been used in trials studying the treatment of Rheumatoid Arthritis.

Structure
Thumb
Synonyms
Not Available
External IDs
CCX354 / CCX354-C / GSK-2941266 / GSK2941266
Categories
Not Available
UNII
22PQS5K5TY
CAS number
1010073-75-2
Weight
Average: 451.92
Monoisotopic: 451.1523507
Chemical Formula
C22H22ClN7O2
InChI Key
ZIMLRKWQDLVPEK-UHFFFAOYSA-N
InChI
InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
IUPAC Name
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]ethan-1-one
SMILES
COC1=CC(=CC=C1Cl)N1CCN(CC1)C(=O)CN1N=C(C2=NC=CN2)C2=CC=CN=C12

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
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

References

General References
Not Available
External Links
PubChem Compound
25016615
PubChem Substance
347829103
ChemSpider
25069703

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentRheumatoid Arthritis1
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 Solubility0.114 mg/mLALOGPS
logP3.03ALOGPS
logP2.16ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.15ChemAxon
pKa (Strongest Basic)5.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.17 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity142.29 m3·mol-1ChemAxon
Polarizability47.61 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / Methoxyanilines / Pyrazolopyridines / Aminophenyl ethers / Dialkylarylamines / Anisoles / Methoxybenzenes / Phenoxy compounds / Chlorobenzenes / Alkyl aryl ethers
show 13 more
Substituents
Phenylpiperazine / N-arylpiperazine / Pyrazolopyridine / Aminophenyl ether / Methoxyaniline / Anisole / Phenol ether / Phenoxy compound / Tertiary aliphatic/aromatic amine / Dialkylarylamine
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:37 / Updated on September 02, 2019 19:50