NAV

Depreotide

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

Identification

Generic Name
Depreotide
DrugBank Accession Number
DB11628
Background

Depreotide is an ingredient in the EMA-withdrawn product NeoSpect.

Type
Small Molecule
Groups
Withdrawn
Structure
Similar Structures
Weight
Average: 1357.7
Monoisotopic: 1356.683504943
Chemical Formula
C65H96N16O12S2
Synonyms
  • Depreotide
External IDs
  • P-829
  • P829
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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

Products

Drug product information from 10+ global regions
Our datasets provide approved product information including:
dosage, form, labeller, route of administration, and marketing period.
Access now
Access drug product information from over 10 global regions.
Access now
Product Ingredients
IngredientUNIICASInChI Key
Depreotide trifluoroacetate41103DW4UG951756-09-5ULBLQSNGKAZIES-KTABZWLNSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / 3-alkylindole / Alkylthiol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle
show 35 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
NDP0H8E844
CAS number
161982-62-3
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

References

General References
Not Available
ChemSpider
8074277
ChEBI
135908
ChEMBL
CHEMBL1908335

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0009000000-68788c853cb2332901f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kg6-1109000000-a48bde597341a0ab77ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-3339000000-29f59e8b10e0b4fdd89f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8917000004-a3d21129c6e6ec17b076
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0536-5951040002-7d9ad3d316d1901304a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0j5c-3851010019-0f28c36e783b91826aff
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-361.52316
predicted
DeepCCS 1.0 (2019)
[M+H]+363.17636
predicted
DeepCCS 1.0 (2019)
[M+Na]+369.33325
predicted
DeepCCS 1.0 (2019)

Drug created at October 17, 2016 21:26 / Updated at February 21, 2021 18:53