NAV

KRN-7000

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

Identification

Generic Name
KRN-7000
DrugBank Accession Number
DB12232
Background

KRN7000 has been used in trials studying the treatment of Lung Cancer, Chronic Hepatitis C, Hepatitis B, Chronic, Unspecified Adult Solid Tumor, Protocol Specific, and Prevention of GvHD in Patients With Hematological Malignancies Undergoing AHSCT.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 858.3224
Monoisotopic: 857.731983771
Chemical Formula
C50H99NO9
Synonyms
  • 1-O-(α-D-galactopyranosyl)-N-hexacosanoylphytosphingosine
External IDs
  • AGL-582
  • KRN 7000
  • KRN7000
  • RGI-2001
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when KRN-7000 is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when KRN-7000 is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when KRN-7000 is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when KRN-7000 is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when KRN-7000 is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Sphingolipids
Sub Class
Glycosphingolipids
Direct Parent
Glycosphingolipids
Alternative Parents
Fatty acyl glycosides of mono- and disaccharides / Alkyl glycosides / Hexoses / O-glycosyl compounds / N-acyl amines / Oxanes / Secondary alcohols / Secondary carboxylic acid amides / Polyols / Acetals
show 7 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl glycoside / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty acyl glycoside / Fatty acyl glycoside of mono- or disaccharide
show 21 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
glycophytoceramide (CHEBI:466659)
Affected organisms
Not Available

Chemical Identifiers

UNII
WX671898JF
CAS number
158021-47-7
InChI Key
VQFKFAKEUMHBLV-BYSUZVQFSA-N
InChI
InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
IUPAC Name
N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]hexacosanamide
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

References

General References
Not Available
PubChem Compound
2826713
PubChem Substance
347828511
ChemSpider
2104816
ChEBI
466659
ChEMBL
CHEMBL384200
ZINC
ZINC000087496076
PDBe Ligand
AGH
PDB Entries
1zt4 / 2po6 / 3he6 / 3he7 / 3huj / 3to4 / 4en3 / 6bnk / 6v7y / 6v7z …
show 1 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedPreventionAcute Graft-Versus-Host Disease (GVHD) / Graft-versus-host Disease (GVHD) / Prevention of aGVHD1
1Active Not RecruitingTreatmentAcute Lymphoblastic Leukaemias (ALL) / Acute Myeloid Leukemia / All / Blood Stem Cell Transplant Failure / Chemosensitive Hodgkin Lymphoma / Chronic Myelomonocytic Leukemia / Graft-versus-host Disease (GVHD) / Hodgkin's Lymphoma / Myelodysplastic Syndrome / Myeloproliferative Disorders (MPD) / Myeloproliferative Neoplasms (MPNs) / Non-Hodgkin's Lymphoma (NHL)1
1CompletedTreatmentMultiple Myeloma (MM)1
1WithdrawnTreatmentLung Cancer / Unspecified Adult Solid Tumor, Protocol Specific1
1, 2CompletedTreatmentChronic Hepatitis B Infection1

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 Solubility0.000358 mg/mLALOGPS
logP8.69ALOGPS
logP12.67Chemaxon
logS-6.4ALOGPS
pKa (Strongest Acidic)12.16Chemaxon
pKa (Strongest Basic)-1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area168.94 Å2Chemaxon
Rotatable Bond Count44Chemaxon
Refractivity244.6 m3·mol-1Chemaxon
Polarizability110.19 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/MSsplash10-052g-9402104050-31df2af674e4123da444
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0020100190-08f47ca1f853fa1c1c9d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052o-6200906840-27d098c80dd3eb9b5e3f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05p6-8819307370-0268b780a508d466f6ed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9411102300-694524b5a518a0858af7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-5425912100-8fba66552e918a6fcfd4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-271.5455
predicted
DeepCCS 1.0 (2019)
[M+H]+273.0911
predicted
DeepCCS 1.0 (2019)
[M+Na]+280.15024
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:41 / Updated at June 12, 2020 16:53