Delparantag

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

Identification

Name
Delparantag
Accession Number
DB12955
Type
Small Molecule
Groups
Investigational
Description

Delparantag has been used in trials studying the treatment of Angioplasty, Coronary Artery Disease (CAD), and Percutaneous Coronary Intervention.

Structure
Thumb
Synonyms
Not Available
External IDs
PMX 60056 / PMX-60056
Categories
Not Available
UNII
FSY46235ZO
CAS number
872454-31-4
Weight
Average: 1126.327
Monoisotopic: 1125.597115036
Chemical Formula
C56H79N13O12
InChI Key
PWFIFNGOPQUNIT-ITMZJIMRSA-N
InChI
InChI=1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1
IUPAC Name
5-[(2S)-6-amino-2-({5-[(2S)-6-amino-2-({5-[(2S)-6-amino-2-({5-[(2S)-2,6-diaminohexanamido]-2-methoxyphenyl}formamido)hexanamido]-2-methoxyphenyl}formamido)hexanamido]-2-methoxyphenyl}formamido)hexanamido]-2-methoxybenzamide
SMILES
COC1=CC=C(NC(=O)[C@H](CCCCN)NC(=O)C2=CC(NC(=O)[C@H](CCCCN)NC(=O)C3=CC(NC(=O)[C@H](CCCCN)NC(=O)C4=CC(NC(=O)[C@@H](N)CCCCN)=CC=C4OC)=CC=C3OC)=CC=C2OC)C=C1C(N)=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
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
51349239
PubChem Substance
347829096
ChemSpider
28528994
ChEMBL
CHEMBL2107820

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentAngioplasty / Coronary Artery Disease / Percutaneous Coronary Intervention (PCI)1

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 Solubility0.00453 mg/mLALOGPS
logP0.97ALOGPS
logP0.21ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.96ChemAxon
pKa (Strongest Basic)10.81ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area413.81 Å2ChemAxon
Rotatable Bond Count35ChemAxon
Refractivity311.45 m3·mol-1ChemAxon
Polarizability121.64 Å3ChemAxon
Number of Rings4ChemAxon
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/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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Acylaminobenzoic acid and derivatives
Alternative Parents
Hippuric acids and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Anilides / Methoxyanilines / Anisoles / Benzoyl derivatives / Phenoxy compounds / Methoxybenzenes / N-arylamides
show 8 more
Substituents
Acylaminobenzoic acid or derivatives / Hippuric acid or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Benzamide / Anilide / Methoxyaniline / N-arylamide
show 25 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:34 / Updated on March 01, 2020 21:22

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