Delparantag

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

Identification

Generic Name
Delparantag
DrugBank Accession Number
DB12955
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 1126.327
Monoisotopic: 1125.597115036
Chemical Formula
C56H79N13O12
Synonyms
  • Delparantag
External IDs
  • PMX 60056
  • PMX-60056

Pharmacology

Indication

Not Available

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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
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Alkyl aryl ether / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Anilide / Anisole / Aromatic homomonocyclic compound / Benzamide
show 25 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
FSY46235ZO
CAS number
872454-31-4
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

References

General References
Not Available
PubChem Compound
51349239
PubChem Substance
347829096
ChemSpider
28528994
ChEMBL
CHEMBL2107820

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentAngioplasty / Coronary Artery Disease (CAD) / 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/MSsplash10-0a4i-1503906004-a7411a1fa5b17a2af81f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-9802301308-c6292abd245dae078041
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2706324029-8395f3acc597b5bb3ba3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-5920210035-83f9a35047841f2b9674
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a7i-9710112210-f26ee8cab0a0e963e807
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-024i-9530020223-96b4805c0962ecf40f3b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-341.47696
predicted
DeepCCS 1.0 (2019)
[M+H]+343.2007
predicted
DeepCCS 1.0 (2019)
[M+Na]+349.52966
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:34 / Updated at February 21, 2021 18:54