Pentetreotide

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

Identification

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Name
Pentetreotide
Accession Number
DB12602
Type
Small Molecule
Groups
Approved, Investigational
Description

Pentetreotide has been used in trials studying the diagnostic of cushing syndrome.

Structure
Thumb
Synonyms
  • Pentetreotida
External IDs
SDZ 215-811 / SDZ 215-811S
Categories
UNII
G083B71P98
CAS number
138661-02-6
Weight
Average: 1394.58
Monoisotopic: 1393.568259981
Chemical Formula
C63H87N13O19S2
InChI Key
CNLWNYCFDMAZCB-HUVROIHYSA-N
InChI
InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t37-,38-,44+,45-,46+,47-,48-,49+,50+,56+/m1/s1
IUPAC Name
2-{[2-({2-[({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetic acid
SMILES
C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1

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
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

References

General References
Not Available
External Links
PubChem Compound
72128
PubChem Substance
347828819
ChemSpider
65105

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedDiagnosticCushing's Syndrome / Endocrine Diseases1
2, 3CompletedTreatmentNeuroendocrine Tumors1

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 Solubility0.0382 mg/mLALOGPS
logP-1ALOGPS
logP-9ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)1.09ChemAxon
pKa (Strongest Basic)10.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area494.22 Å2ChemAxon
Rotatable Bond Count34ChemAxon
Refractivity353.02 m3·mol-1ChemAxon
Polarizability140.9 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as peptoid-peptide hybrids. These are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Peptoid-peptide hybrids
Direct Parent
Peptoid-peptide hybrids
Alternative Parents
Phenylalanine and derivatives / Macrolactams / N-acyl-alpha amino acids and derivatives / Tetracarboxylic acids and derivatives / Alpha amino acid amides / Alpha amino acids / 3-alkylindoles / Amphetamines and derivatives / Substituted pyrroles / Fatty amides
show 15 more
Substituents
Peptoid/peptide hybrid / Phenylalanine or derivatives / N-acyl-alpha amino acid or derivatives / Macrolactam / Tetracarboxylic acid or derivatives / Alpha-amino acid amide / Amphetamine or derivatives / 3-alkylindole / Alpha-amino acid / Alpha-amino acid or derivatives
show 37 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:09 / Updated on September 02, 2019 19:43