NAV

Safingol

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

Identification

Generic Name
Safingol
DrugBank Accession Number
DB11924
Background

Safingol has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 301.515
Monoisotopic: 301.2980795
Chemical Formula
C18H39NO2
Synonyms
  • Safingol
External IDs
  • SPC-100270
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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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Product Ingredients
IngredientUNIICASInChI Key
Safingol Hydrochloride30MA50WJ4N139755-79-6BEHHCQFBLOARIX-APTPAJQOSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
1,2-aminoalcohols
Alternative Parents
Secondary alcohols / Primary alcohols / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Primary alcohol / Primary aliphatic amine / Primary amine / Secondary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Sphingoid base analogs (LMSP01080055)
Affected organisms
Not Available

Chemical Identifiers

UNII
OWA98U788S
CAS number
15639-50-6
InChI Key
OTKJDMGTUTTYMP-ROUUACIJSA-N
InChI
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1
IUPAC Name
(2S,3S)-2-aminooctadecane-1,3-diol
SMILES
CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO

References

General References
Not Available
PubChem Compound
3058739
PubChem Substance
347828255
ChemSpider
2319840
BindingDB
50443385
ChEMBL
CHEMBL1442934
ZINC
ZINC000008214671
Wikipedia
Safingol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
1TerminatedTreatmentSolid Tumors1

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
logP5.2ALOGPS
logP4.77Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)14.42Chemaxon
pKa (Strongest Basic)9.29Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area66.48 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity90.93 m3·mol-1Chemaxon
Polarizability40.47 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03di-9120000000-0cfd71520376dffc3c78
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1292000000-0927290af6f0342622fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0091000000-35c837ee827b033b54c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-059f-5090000000-49193d25499d24debc14
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-2290000000-c8113603d2a66dab846b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-8ceb274958fdee7201cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9200000000-843ab6b2ee97225b4fcc
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.6878436
predicted
DarkChem Lite v0.1.0
[M-H]-211.2042436
predicted
DarkChem Lite v0.1.0
[M-H]-184.30263
predicted
DeepCCS 1.0 (2019)
[M+H]+210.4388436
predicted
DarkChem Lite v0.1.0
[M+H]+211.5603436
predicted
DarkChem Lite v0.1.0
[M+H]+186.85294
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.5898436
predicted
DarkChem Lite v0.1.0
[M+Na]+194.44475
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:01 / Updated at February 21, 2021 18:53