Metenkefalin

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

Identification

Name
Metenkefalin
Accession Number
DB12668
Type
Small Molecule
Groups
Investigational
Description

Metenkefalin has been used in trials studying the treatment of Tumors.

Structure
Thumb
Synonyms
Not Available
External IDs
INNO-105
Categories
Not Available
UNII
9JEZ9OD3AS
CAS number
58569-55-4
Weight
Average: 573.67
Monoisotopic: 573.225719661
Chemical Formula
C27H35N5O7S
InChI Key
YFGBQHOOROIVKG-FKBYEOEOSA-N
InChI
InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1
IUPAC Name
(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
SMILES
CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)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
KEGG Compound
C11684
PubChem Compound
443363
PubChem Substance
347828872
ChemSpider
391597
BindingDB
50019056
ChEBI
6618
ChEMBL
CHEMBL13786
Wikipedia
Met-enkephalin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentTumors1

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 Solubility0.0196 mg/mLALOGPS
logP0.28ALOGPS
logP-2.5ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)7.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area199.95 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity149.01 m3·mol-1ChemAxon
Polarizability58.85 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Tyrosine and derivatives / Phenylalanine and derivatives / Methionine and derivatives / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Amphetamines and derivatives / Thia fatty acids / Hydroxy fatty acids / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids
show 12 more
Substituents
Alpha-oligopeptide / Tyrosine or derivatives / Phenylalanine or derivatives / Methionine or derivatives / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid / N-acyl-l-alpha-amino acid / Alpha-amino acid amide / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives
show 32 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
peptide (CHEBI:6618)

Drug created on October 20, 2016 17:33 / Updated on November 02, 2018 07:28