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Depreotide is an ingredient in the EMA-withdrawn product NeoSpect.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Withdrawn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
Thumb
Weight
Average: 1357.7
Monoisotopic: 1356.683504943
Chemical Formula
C65H96N16O12S2
Synonyms
  • Depreotide
External IDs
  • P-829
  • P829

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
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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

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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
Not Available

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