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CP-122721

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Identification

Generic Name
CP-122721
DrugBank Accession Number
DB05421
Background

CP-122721, neurokinin 1 (NK1) antagonist is developed by Pfizer to treat depression, emesis, and inflammatory diseases including asthma and irritable bowel syndrome.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 380.404
Monoisotopic: 380.171162605
Chemical Formula
C20H23F3N2O2
Synonyms
Not Available
External IDs
  • (+)-CP-122,721
  • CP 122,721
  • CP-122,721
  • CP-122721
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Pharmacology

Indication

Investigated for use/treatment in asthma, depression, and irritable bowel syndrome (IBS).

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

CP-122721 interacts with high affinity at the human NK1 receptor expressed in IM-9 cells.

TargetActionsOrganism
ASubstance-P receptor
antagonist
Humans
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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Phenylmethylamines / Phenoxy compounds / Methoxybenzenes / Benzylamines / Anisoles / Aralkylamines / Aminopiperidines / Alkyl aryl ethers / Trihalomethanes / Dialkylamines
show 5 more
Substituents
3-aminopiperidine / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Anisole / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
R7OYP6N58F
CAS number
145742-28-5
InChI Key
ZIWFCOIGUNPHPM-HKUYNNGSSA-N
InChI
InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1
IUPAC Name
(2S,3S)-N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine
SMILES
COC1=CC=C(OC(F)(F)F)C=C1CN[C@H]1CCCN[C@H]1C1=CC=CC=C1

References

General References
  1. Obach RS, Margolis JM, Logman MJ: In vitro metabolism of CP-122,721 ((2S,3S)-2-phenyl-3-[(5-trifluoromethoxy-2-methoxy)benzylamino]piperidine), a non-peptide antagonist of the substance P receptor. Drug Metab Pharmacokinet. 2007 Oct;22(5):336-49. [Article]
PubChem Compound
9821217
PubChem Substance
347827729
ChemSpider
7996966
BindingDB
50067935
ChEMBL
CHEMBL319118
ZINC
ZINC000022441997

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00152 mg/mLALOGPS
logP2.77ALOGPS
logP4.69Chemaxon
logS-5.4ALOGPS
pKa (Strongest Basic)8.75Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area42.52 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity93.06 m3·mol-1Chemaxon
Polarizability37 Å3Chemaxon
Number of Rings3Chemaxon
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-0409000000-2af6884ded98064441ba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0948000000-e9a2fa0015c424dca224
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-1917000000-3a271a66efbc18d90e7b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1937000000-259fc4626b5efdf8cc7c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0569-5952000000-e5898fb5a27586c301f7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-057i-2391000000-cd93cd659e7dec2160d7
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]-184.0778074
predicted
DarkChem Lite v0.1.0
[M-H]-184.68651
predicted
DeepCCS 1.0 (2019)
[M+H]+194.7490256
predicted
DarkChem Lite v0.1.0
[M+H]+187.0445
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.5335636
predicted
DarkChem Lite v0.1.0
[M+Na]+193.94673
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Substance-P receptor
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Antagonist
General Function
This is a receptor for the tachykinin neuropeptide substance P. It is probably associated with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of affinity of this receptor to tachykinins is: substance P > substance K > neuromedin-K
Specific Function
Substance p receptor activity
Gene Name
TACR1
Uniprot ID
P25103
Uniprot Name
Substance-P receptor
Molecular Weight
46250.5 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at November 18, 2007 18:24 / Updated at August 26, 2024 19:23