NAV

Salirasib

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

Identification

Generic Name
Salirasib
DrugBank Accession Number
DB12681
Background

Salirasib has been used in trials studying the diagnostic of Carcinoma, Non-Small-Cell Lung.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 358.54
Monoisotopic: 358.19665138
Chemical Formula
C22H30O2S
Synonyms
  • Salirasib
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Salirasib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Salirasib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Salirasib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Salirasib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Salirasib 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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Sesquiterpenoids
Direct Parent
Sesquiterpenoids
Alternative Parents
O-sulfanylbenzoic acids / Benzoic acids / Thiophenol ethers / Benzoyl derivatives / Alkylarylthioethers / Vinylogous thioesters / Sulfenyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds
show 2 more
Substituents
Alkylarylthioether / Aromatic homomonocyclic compound / Aryl thioether / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Farsesane sesquiterpenoid
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
MZH0OM550M
CAS number
162520-00-5
InChI Key
WUILNKCFCLNXOK-CFBAGHHKSA-N
InChI
InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+
IUPAC Name
2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}benzoic acid
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC1=CC=CC=C1C(O)=O

References

General References
Not Available
PubChem Compound
5469318
PubChem Substance
347828885
ChemSpider
4579849
BindingDB
50034278
ChEMBL
CHEMBL23293
ZINC
ZINC000001650377

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedDiagnosticNon-Small Cell Lung Carcinoma1

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 Solubility0.000659 mg/mLALOGPS
logP6.72ALOGPS
logP6.84Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)3.41Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity112.85 m3·mol-1Chemaxon
Polarizability43.46 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
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-MSsplash10-052f-5895000000-209c26867248dda30bf2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052s-1911000000-dd22b5502e944fd6f0a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0209000000-42f9eb02bfbb9ea2fc5b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0923000000-454db25dd9b5da2b99ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007a-1900000000-b634ff49f3cf08e79e70
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-84e6368c559212c38050
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053b-2900000000-327e4b0adc0e33d2046a
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]-190.46399
predicted
DeepCCS 1.0 (2019)
[M+H]+192.82198
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.80357
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:35 / Updated at February 21, 2021 18:53