NAV

Rigosertib

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

Identification

Generic Name
Rigosertib
DrugBank Accession Number
DB12146
Background

Rigosertib has been used in trials studying the treatment and basic science of MDS, RAEB, Cancer, Hepatoma, and Neoplasms, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 451.49
Monoisotopic: 451.130087943
Chemical Formula
C21H25NO8S
Synonyms
  • Rigosertib
External IDs
  • ON 01910
  • ON-01910
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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
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Rigosertib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Rigosertib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Rigosertib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Rigosertib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Rigosertib is combined with Bupivacaine.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Rigosertib Sodium406FL5G00V592542-60-4VLQLUZFVFXYXQE-USRGLUTNSA-M

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Aminophenyl ethers / Methoxyanilines / Anisoles / Styrenes / Methoxybenzenes / Phenoxy compounds / Phenylalkylamines / Alkyl aryl ethers / Secondary alkylarylamines / Sulfones
show 7 more
Substituents
Alkyl aryl ether / Alpha-amino acid / Amine / Amino acid / Aminophenyl ether / Aniline or substituted anilines / Anisole / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group
show 22 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
67DOW7F9GL
CAS number
592542-59-1
InChI Key
OWBFCJROIKNMGD-BQYQJAHWSA-N
InChI
InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
IUPAC Name
2-[(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetic acid
SMILES
COC1=CC(OC)=C(\C=C\S(=O)(=O)CC2=CC=C(OC)C(NCC(O)=O)=C2)C(OC)=C1

References

General References
Not Available
PubChem Compound
6918736
PubChem Substance
347828442
ChemSpider
5293927
BindingDB
50060917
ChEBI
145417
ChEMBL
CHEMBL1241855
ZINC
ZINC000003942646
PDBe Ligand
6FS
Wikipedia
Rigosertib
PDB Entries
5j18 / 5j2r / 5ov7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentChronic Myelomonocytic Leukemia / Cytopenias / Myelodysplastic Syndrome / Refractory Anemia With Excess of Blasts (RAEB)1
3CompletedTreatmentChronic Myelomonocytic Leukemia / Myelodysplastic Syndrome / Refractory Anemia With Excess of Blasts (RAEB)1
3CompletedTreatmentPancreatic Adenocarcinoma Metastatic1
3TerminatedTreatmentMyelodysplastic Syndrome / Refractory Anemia With Excess of Blasts (RAEB)1
2CompletedTreatmentAcute Myeloid Leukemia / Leukemias / Myelodysplastic Syndrome1

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 Solubility0.0226 mg/mLALOGPS
logP2.64ALOGPS
logP-0.25Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)2.27Chemaxon
pKa (Strongest Basic)5.24Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area120.39 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity116.5 m3·mol-1Chemaxon
Polarizability46.32 Å3Chemaxon
Number of Rings2Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-7c16434b509ba5ac88f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kml-0007900000-a0abf6b0936a840fe9f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pi0-1233900000-55abe793c43c6d954bd5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7c-1009600000-747605d26a60d7ea10c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uei-0941300000-9e664c7578e6f5f6054b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2119100000-0ca49cea91e19e47b770
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]-236.0607258
predicted
DarkChem Lite v0.1.0
[M-H]-204.6793
predicted
DeepCCS 1.0 (2019)
[M+H]+238.1366258
predicted
DarkChem Lite v0.1.0
[M+H]+207.07487
predicted
DeepCCS 1.0 (2019)
[M+Na]+236.5201258
predicted
DarkChem Lite v0.1.0
[M+Na]+212.98741
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:28 / Updated at February 21, 2021 18:53