Depreotide

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
Depreotide
Accession Number
DB11628
Type
Small Molecule
Groups
Withdrawn
Description

Depreotide is an ingredient in the EMA-withdrawn product NeoSpect.

Structure
Thumb
Synonyms
Not Available
External IDs
P-829 / P829
Product Ingredients
IngredientUNIICASInChI Key
Depreotide trifluoroacetate41103DW4UG951756-09-5ULBLQSNGKAZIES-KTABZWLNSA-N
Categories
UNII
NDP0H8E844
CAS number
161982-62-3
Weight
Average: 1357.7
Monoisotopic: 1356.683504943
Chemical Formula
C65H96N16O12S2
InChI Key
XXXSJQLZVNKRKX-YQRDHHIGSA-N
InChI
InChI=1S/C65H96N16O12S2/c1-38(2)55-64(92)76-49(26-30-95-37-54(83)72-35-44(69)57(85)74-47(20-10-13-28-67)58(86)79-52(36-94)62(90)73-46(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-50(31-40-22-24-42(82)25-23-40)60(88)77-51(33-41-34-71-45-18-8-7-17-43(41)45)61(89)75-48(59(87)80-55)21-11-14-29-68/h4-8,15-18,22-25,34,38,44,46-53,55,71,82,94H,9-14,19-21,26-33,35-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,85)(H,75,89)(H,76,92)(H,77,88)(H,78,91)(H,79,86)(H,80,87)/t44-,46-,47-,48-,49-,50-,51+,52-,53-,55-/m0/s1
IUPAC Name
(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-[2-({2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-11-[(1H-indol-3-yl)methyl]-4-methyl-3,6,9,12,15,18-hexaoxo-17-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]ethyl}sulfanyl)acetamido]propanamido]hexanamido]-3-sulfanylpropanamido]hexanamide
SMILES
CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CCSCC(=O)NC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=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
ChemSpider
8074277
ChEBI
135908
ChEMBL
CHEMBL1908335

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00502 mg/mLALOGPS
logP1.26ALOGPS
logP-3.3ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)9.67ChemAxon
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area465.4 Å2ChemAxon
Rotatable Bond Count34ChemAxon
Refractivity361.8 m3·mol-1ChemAxon
Polarizability146.65 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 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
Macrolactams / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Cysteine and derivatives / Beta amino acids and derivatives / 3-alkylindoles / 1-hydroxy-2-unsubstituted benzenoids / Substituted pyrroles / Benzene and substituted derivatives / N-acyl amines
show 13 more
Substituents
Alpha-oligopeptide / Macrolactam / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Cysteine or derivatives / Beta amino acid or derivatives / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / 3-alkylindole / Indole
show 35 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 17, 2016 15:26 / Updated on June 04, 2019 07:24