PF-00217830
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PF-00217830
- DrugBank Accession Number
- DB12998
- Background
PF-00217830 has been used in trials studying the treatment of Schizophrenia.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 430.552
Monoisotopic: 430.236876222 - Chemical Formula
- C26H30N4O2
- Synonyms
- Not Available
- External IDs
- J2.975.999E
- PF-217830
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- N-arylpiperazines
- Alternative Parents
- Naphthyridines / Naphthalenes / Dialkylarylamines / Alkyl aryl ethers / N-alkylpiperazines / Pyridines and derivatives / Imidolactams / Heteroaromatic compounds / Trialkylamines / Amino acids and derivatives show 6 more
- Substituents
- Alkyl aryl ether / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkylarylamine show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8BC08N1MS5
- CAS number
- 846032-02-8
- InChI Key
- QGNOXTFZOLDODX-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)
- IUPAC Name
- 7-{4-[4-(naphthalen-1-yl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
- SMILES
- O=C1CCC2=CC=C(OCCCCN3CCN(CC3)C3=CC=CC4=CC=CC=C34)N=C2N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11697676
- PubChem Substance
- 347829135
- ChemSpider
- 9872401
- BindingDB
- 50343277
- ChEMBL
- CHEMBL1774080
- ZINC
- ZINC000034962169
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Schizophrenia 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 0.0336 mg/mL ALOGPS logP 4.71 ALOGPS logP 4.65 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 11.89 Chemaxon pKa (Strongest Basic) 8.43 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.7 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 129.65 m3·mol-1 Chemaxon Polarizability 49.83 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 splash10-001i-0010900000-22f1a161186e2486a04c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-02di-0050900000-902170ce1dd87fa9d5da Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0010900000-cc03bdd64444b4a43ea6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0131900000-e1d43c147bda84c21a9a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0940000000-f8bbbc30389070e23a9e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ot-0950200000-4e1407bf32e0bb13a03b 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]- 199.92705 predictedDeepCCS 1.0 (2019) [M+H]+ 202.55655 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.76479 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:55 / Updated at June 12, 2020 16:53