NAV

Disaccharide tripeptide glycerol dipalmitoyl

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

Identification

Generic Name
Disaccharide tripeptide glycerol dipalmitoyl
DrugBank Accession Number
DB15423
Background

Disaccharide tripeptide glycerol dipalmitoyl is under investigation in clinical trial NCT00003667 (Combination Chemotherapy and Biological Therapy in Treating Patients With High-Risk Ewing's Sarcoma).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 1317.664
Monoisotopic: 1316.819354779
Chemical Formula
C65H116N6O21
Synonyms
Not Available
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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

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6PHSP9EORV
CAS number
130114-83-9
InChI Key
DNUXJWBKTMJNEP-JVSLBXKQSA-N
InChI
InChI=1S/C65H116N6O21/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-54(79)87-41-48(90-55(80)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-88-64(86)44(4)67-53(78)37-36-49(61(66)83)71-62(84)43(3)68-63(85)45(5)89-59(50(38-72)69-46(6)75)60(51(77)39-73)92-65-56(70-47(7)76)58(82)57(81)52(40-74)91-65/h38,43-45,48-52,56-60,65,73-74,77,81-82H,8-37,39-42H2,1-7H3,(H2,66,83)(H,67,78)(H,68,85)(H,69,75)(H,70,76)(H,71,84)/t43-,44-,45+,48+,49+,50-,51+,52+,56+,57+,58+,59+,60+,65-/m0/s1
IUPAC Name
(2R)-1-{[(2S)-2-[(4R)-4-carbamoyl-4-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5R)-2-acetamido-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-1-oxohexan-3-yl]oxy}propanamido]propanamido]butanamido]propanoyl]oxy}-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)C(N)=O)OC(=O)CCCCCCCCCCCCCCC

References

General References
Not Available
ChemSpider
64854149

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentSarcomas1

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 Solubility0.0118 mg/mLALOGPS
logP5ALOGPS
logP4.67Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)11.37Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count18Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area413.4 Å2Chemaxon
Rotatable Bond Count58Chemaxon
Refractivity336 m3·mol-1Chemaxon
Polarizability147.73 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0ly5-8291010020-eb345d5e0cd084c3e450
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2091002020-53ff9076298fd425c083
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052o-9070000220-7b371a3c909febe1cce7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ap0-9440100100-983c164326ed35d0849b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ar0-6091010112-df0cbf851cd5b8c94c19
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0r0u-9161031100-1ad5c42f2cc2ad977cda
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:28 / Updated at June 12, 2020 16:53