Delparantag
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 51349239
- PubChem Substance
- 347829096
- ChemSpider
- 28528994
- ChEMBL
- CHEMBL2107820
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Angioplasty / 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
Property Value Source Water Solubility 0.00453 mg/mL ALOGPS logP 0.97 ALOGPS logP 0.21 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 12.96 Chemaxon pKa (Strongest Basic) 10.81 Chemaxon Physiological Charge 5 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 13 Chemaxon Polar Surface Area 413.81 Å2 Chemaxon Rotatable Bond Count 35 Chemaxon Refractivity 311.45 m3·mol-1 Chemaxon Polarizability 121.64 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 341.47696 predictedDeepCCS 1.0 (2019) [M+H]+ 343.2007 predictedDeepCCS 1.0 (2019) [M+Na]+ 349.52966 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:34 / Updated at February 21, 2021 18:54