CCX-354
Star0
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
- Weight
- Average: 451.92
Monoisotopic: 451.1523507 - Chemical Formula
- C22H22ClN7O2
- Synonyms
- Not Available
- External IDs
- CCX354
- CCX354-C
- GSK-2941266
- GSK2941266
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
- 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
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Rheumatoid Arthritis 1 1, 2 Completed 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 0.114 mg/mL ALOGPS logP 3.03 ALOGPS logP 2.16 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 11.15 Chemaxon pKa (Strongest Basic) 5.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.17 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 142.29 m3·mol-1 Chemaxon Polarizability 47.61 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 splash10-0udi-0000900000-a5edcd878158f0c95c54 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-0290600000-4fc373db9104c311de46 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0051900000-3791bc23816d7359905c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-2361900000-57611c3268148c028b8e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000b-0952700000-c4e95cd596193c01c340 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0491000000-110adfa4eadee5d3b20f 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]- 192.93127 predictedDeepCCS 1.0 (2019) [M+H]+ 195.28928 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.72705 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:37 / Updated at June 12, 2020 16:53