Difelikefalin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Difelikefalin
Accession Number
DB11938
Type
Small Molecule
Groups
Investigational
Description

Difelikefalin has been used in trials studying the treatment of Acute Pain and Postoperative Pain.

Structure
Thumb
Synonyms
Not Available
External IDs
CR 845 / CR-845 / CR845
Categories
Not Available
UNII
NA1U919MRO
CAS number
1024828-77-0
Weight
Average: 679.863
Monoisotopic: 679.405732455
Chemical Formula
C36H53N7O6
InChI Key
FWMNVWWHGCHHJJ-SKKKGAJSSA-N
InChI
InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1
IUPAC Name
4-amino-1-[(2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]piperidine-4-carboxylic acid
SMILES
CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(CC1)C(O)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24794466
PubChem Substance
347828265
ChemSpider
44208824
ChEMBL
CHEMBL3989915
Wikipedia
Difelikefalin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentArthritis / Joint Diseases / Knee Osteoarthritis (Knee OA) / Musculoskeletal Disorders / Osteoarthritis, Hip / Rheumatic Diseases1
2CompletedTreatmentOsteoarthritis (OA)1
2CompletedTreatmentPain, Acute2
2CompletedTreatmentPostoperative pain1
2CompletedTreatmentPruritus / Uremic Pruritus1
2RecruitingTreatmentChronic Kidney Disease (CKD) / Pruritus1
2, 3CompletedTreatmentPost Abdominal Surgery Pain1
2, 3CompletedTreatmentUremic Pruritus1
3RecruitingTreatmentUremic Pruritus3

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 Solubility0.0103 mg/mLALOGPS
logP-0.86ALOGPS
logP-1.7ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)1.92ChemAxon
pKa (Strongest Basic)10.26ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area222.97 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity185.74 m3·mol-1ChemAxon
Polarizability74.21 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Phenylalanine and derivatives / Leucine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / D-alpha-amino acids / L-alpha-amino acids / Piperidinecarboxylic acids / N-acylpiperidines / Aralkylamines
show 12 more
Substituents
Alpha-oligopeptide / Phenylalanine or derivatives / Leucine or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Alpha-amino acid / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / L-alpha-amino acid / D-alpha-amino acid
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:02 / Updated on November 02, 2018 07:17