Rigosertib

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

Identification

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Name
Rigosertib
Accession Number
DB12146
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
ON 01910 / ON-01910
Product Ingredients
IngredientUNIICASInChI Key
Rigosertib Sodium406FL5G00V592542-60-4VLQLUZFVFXYXQE-USRGLUTNSA-M
Categories
UNII
67DOW7F9GL
CAS number
592542-59-1
Weight
Average: 451.49
Monoisotopic: 451.130087943
Chemical Formula
C21H25NO8S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6918736
PubChem Substance
347828442
ChemSpider
5293927
BindingDB
50060917
ChEMBL
CHEMBL1241855
HET
6FS
Wikipedia
Rigosertib
PDB Entries
5j18 / 5j2r / 5ov7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers1
1CompletedTreatmentAcute Lymphocytic Leukemia (ALL) / Acute Myelocytic Leukemia / Chronic Lymphocytic Leukaemia (CLL) / Chronic Myeloid Leukemia (CML) / Myelodysplastic Syndromes1
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentAdvanced Solid Tumors / Hepatocellular,Carcinoma1
1CompletedTreatmentCancer, Advanced / Malignancies / Neoplasms / Tumors, Solid2
1CompletedTreatmentMalignant Neoplasmas / Tumors, Solid1
1CompletedTreatmentMyelodysplastic Syndrome1
1CompletedTreatmentNeoplasms, Head and Neck / Squamous Cell Carcinoma (SCC)1
1CompletedTreatmentTumors, Solid2
1SuspendedTreatmentMyelodysplastic Syndrome1
1, 2CompletedTreatmentAcute Lymphocytic Leukemia (ALL) / Acute Myelocytic Leukemia / Chronic Myeloid Leukemia (CML) / Myeloproliferative Disorders1
1, 2CompletedTreatmentLeukemia Acute Myeloid Leukemia (AML) / Myelodysplastic Syndrome1
1, 2RecruitingTreatmentChronic Myelomonocytic Leukemia / Leukemia Acute Myeloid Leukemia (AML) / Myelodysplastic Syndrome1
2Active Not RecruitingTreatmentMyelodysplastic Syndromes1
2CompletedTreatmentAnal Squamous Cell Carcinoma / Cervical Squamous Cell Carcinoma / Head and Neck Squamous Cell Carcinoma (HNSCC) / Lung Squamous Cell Carcinoma / Penile Squamous Cell Carcinoma (PSCC) / Skin Squamous Cell Carcinoma / Squamous Cell Carcinoma of Esophagus1
2CompletedTreatmentCancer of the Ovary1
2CompletedTreatmentMyelodysplastic Syndrome1
2CompletedTreatmentMyelodysplastic Syndrome / Smith-Magenis Syndrome / Trisomy 81
2RecruitingTreatmentAgnogenic Myeloid Metaplasia / Anemias / Leukemias / Splenomegaly1
3Active Not RecruitingTreatmentChronic Myelomonocytic Leukemia / Cytopenias / Myelodysplastic Syndromes / Refractory Anemia With Excess Blasts1
3Active Not RecruitingTreatmentChronic Myelomonocytic Leukemia / Myelodysplastic Syndromes / Refractory anaemia with an excess of blasts / Smith-Magenis Syndrome1
3CompletedTreatmentPancreatic Adenocarcinoma Metastatic1
3RecruitingTreatmentMyelodysplastic Syndrome / Refractory anaemia with an excess of blasts / Refractory Anemia With Excess Blasts / Smith-Magenis 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alpha-amino acid / Methoxyaniline / Aminophenyl ether / Styrene / Aniline or substituted anilines / Phenylalkylamine / Methoxybenzene / Phenol ether / Anisole / Phenoxy compound
show 22 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:28 / Updated on June 04, 2019 07:32