This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Pf-04531083
- DrugBank Accession Number
- DB12468
- Background
Pf-04531083 has been investigated for the treatment of Pain and Chronic Pain.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Pf-04531083 (DB12468)
- Weight
- Average: 357.8
Monoisotopic: 357.0992525 - Chemical Formula
- C17H16ClN5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Aminopyridines and derivatives / Chlorobenzenes / Imidolactams / Aryl chlorides show 8 more
- Substituents
- 2-heteroaryl carboxamide / 3-phenylpyridine / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyridine / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 40497CY7Y3
- CAS number
- 1079400-07-9
- InChI Key
- ZRJGMDIPCQOGNI-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)
- IUPAC Name
- N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-1-methyl-1H-pyrazole-5-carboxamide
- SMILES
- COC1=CC=C(Cl)C(=C1)C1=CC=C(NC(=O)C2=CC=NN2C)N=C1N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 57582353
- PubChem Substance
- 347828707
- ChemSpider
- 52083306
- BindingDB
- 50095311
- ChEMBL
- CHEMBL3589904
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Postoperative Dental Pain 1 1 Completed Not Available Chronic Pain 1 1 Completed Basic Science Healthy Volunteers (HV) 1 1 Completed Treatment Chronic Pain 1 Not Available Completed Not Available Pain 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 0.0401 mg/mL ALOGPS logP 2.66 ALOGPS logP 2.65 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 13 Chemaxon pKa (Strongest Basic) 3.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 95.06 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 109.95 m3·mol-1 Chemaxon Polarizability 36.42 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes 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 splash10-0a4i-0009000000-1a65b4e07380c6600b45 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0029000000-56fcfa4e0c9a9b9294d9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-5009000000-e66268b7314520ccfd1b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9073000000-4831052b4d7612d138e4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9007000000-d75da7ba9964fc1d0a24 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9010000000-06180355b17d771da6a2 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]- 178.79018 predictedDeepCCS 1.0 (2019) [M+H]+ 181.14818 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.28125 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:30 / Updated at June 12, 2020 16:53