NAV

PF-00217830

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
3D
Similar Structures
Weight
Average: 430.552
Monoisotopic: 430.236876222
Chemical Formula
C26H30N4O2
Synonyms
Not Available
External IDs
  • J2.975.999E
  • PF-217830
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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
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
PubChem Compound
11697676
PubChem Substance
347829135
ChemSpider
9872401
BindingDB
50343277
ChEMBL
CHEMBL1774080
ZINC
ZINC000034962169

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentSchizophrenia1

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 Solubility0.0336 mg/mLALOGPS
logP4.71ALOGPS
logP4.65Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)11.89Chemaxon
pKa (Strongest Basic)8.43Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.7 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity129.65 m3·mol-1Chemaxon
Polarizability49.83 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-001i-0010900000-22f1a161186e2486a04c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-02di-0050900000-902170ce1dd87fa9d5da
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0010900000-cc03bdd64444b4a43ea6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0131900000-e1d43c147bda84c21a9a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0940000000-f8bbbc30389070e23a9e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-0950200000-4e1407bf32e0bb13a03b
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]-199.92705
predicted
DeepCCS 1.0 (2019)
[M+H]+202.55655
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.76479
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:55 / Updated at June 12, 2020 16:53