NAV

CCX-354

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

Identification

Generic Name
CCX-354
DrugBank Accession Number
DB12963
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 451.92
Monoisotopic: 451.1523507
Chemical Formula
C22H22ClN7O2
Synonyms
Not Available
External IDs
  • CCX354
  • CCX354-C
  • GSK-2941266
  • GSK2941266
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Pharmacology

Indication

Not Available

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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
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Amine / Amino acid or derivatives / Aminophenyl ether / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
22PQS5K5TY
CAS number
1010073-75-2
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRheumatoid Arthritis1
1, 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/MSsplash10-0udi-0000900000-a5edcd878158f0c95c54
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-0290600000-4fc373db9104c311de46
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0051900000-3791bc23816d7359905c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-2361900000-57611c3268148c028b8e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000b-0952700000-c4e95cd596193c01c340
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0491000000-110adfa4eadee5d3b20f
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]-192.93127
predicted
DeepCCS 1.0 (2019)
[M+H]+195.28928
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.72705
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:37 / Updated at June 12, 2020 16:53