NAV

Dinalbuphine sebacate

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

Identification

Generic Name
Dinalbuphine sebacate
DrugBank Accession Number
DB15341
Background

Dinalbuphine sebacate is under investigation in clinical trial NCT02468128 (A Study of Intramuscular Sebacoyl Dinalbuphine Ester for Post-Hemorrhoidectomy Pain Management).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 881.12
Monoisotopic: 880.487396398
Chemical Formula
C52H68N2O10
Synonyms
  • Dinalbuphine sebacate
  • NALBUPHINE SEBACATE
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Products

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Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenanthrenes and derivatives
Sub Class
Not Available
Direct Parent
Phenanthrenes and derivatives
Alternative Parents
Tetralins / Coumarans / Alkyl aryl ethers / Aralkylamines / Fatty acid esters / Dicarboxylic acids and derivatives / Piperidines / Tertiary alcohols / Trialkylamines / 1,2-aminoalcohols
show 10 more
Substituents
1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
464OXX39Y6
CAS number
311768-81-7
InChI Key
ALOIOAGKUOQNID-ITCIXCFHSA-N
InChI
InChI=1S/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2/t35-,36-,39+,40+,47-,48-,49-,50-,51+,52+/m0/s1
IUPAC Name
(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-14,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl (1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-14,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-10-yl decanedioate
SMILES
O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(OC(=O)CCCCCCCCC(=O)OC5=C6O[C@H]7[C@@H](O)CC[C@@]8(O)[C@H]9CC(C=C5)=C6[C@@]78CCN9CC5CCC5)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5

References

General References
Not Available
ChemSpider
8138394
ChEMBL
CHEMBL1823241
ZINC
ZINC000169295041
Wikipedia
Dinalbuphine_sebacate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4CompletedTreatmentArthropathy of Knee Joint1
4Not Yet RecruitingTreatmentAcute Pain / Obstructive Sleep Apnea/Hypopnea Syndrome (OSAHS) / Postoperative pain1
4Unknown StatusTreatmentPostoperative pain1
2, 3CompletedTreatmentAnalgesia Disorder / Pain1
2, 3CompletedTreatmentChronic Pain / Gallbladder Inflammation / Postoperative pain / Quality of Life (QOL)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Injection, solutionIntramuscular75 mg/ml
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00448 mg/mLALOGPS
logP5.34ALOGPS
logP5.94Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)13.17Chemaxon
pKa (Strongest Basic)10.11Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area158.46 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity238.16 m3·mol-1Chemaxon
Polarizability99.73 Å3Chemaxon
Number of Rings12Chemaxon
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/MSsplash10-001j-0000930080-17a509ae5a0101ac12f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fi0-0010090060-2a0a7360a49c00a4b017
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3005330090-a502951a3e54c122e836
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0200890050-d6607844b3a844f1f503
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a7i-3009700030-d6b4e86ae10c8339c5a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-0800930010-4f48c2fd94a45836f94b
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:16 / Updated at February 21, 2021 18:55