Berzosertib

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

Identification

Name
Berzosertib
Accession Number
DB11794  (DB13922)
Type
Small Molecule
Groups
Investigational
Description

Berzosertib (VX-970) has been used in trials studying the treatment of Ovarian Neoplasms, Ovarian Serous Tumor, Adult Solid Neoplasm, Advanced Solid Tumor, and Advanced Solid Neoplasm, among others.

Structure
Thumb
Synonyms
  • Berzosertib
External IDs
VE-822 / VX-970
Categories
Not Available
UNII
L423PRV3V3
CAS number
1232416-25-9
Weight
Average: 463.56
Monoisotopic: 463.167810859
Chemical Formula
C24H25N5O3S
InChI Key
JZCWLJDSIRUGIN-UHFFFAOYSA-N
InChI
InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
IUPAC Name
3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine
SMILES
CNCC1=CC=C(C=C1)C1=NOC(=C1)C1=NC(=CN=C1N)C1=CC=C(C=C1)S(=O)(=O)C(C)C

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
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

References

General References
Not Available
External Links
PubChem Compound
59472121
PubChem Substance
347828143
ChemSpider
30773968
BindingDB
350085
ChEBI
131166
ChEMBL
CHEMBL3989870
ZINC
ZINC000096170459

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAdvanced Solid Tumors1
1RecruitingTreatmentBilateral Breast Carcinoma / Carcinoma, Breast / Recurrent Breast Carcinoma / Triple-Negative Breast Carcinoma1
1RecruitingTreatmentHead and Neck Squamous Cell Carcinoma (HNSCC) / Stage III Nasal Cavity and Paranasal Sinus Squamous Cell Carcinoma AJCC v6 and v7 / Stage III Oropharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IV Nasal Cavity and Paranasal Sinus Squamous Cell Carcinoma AJCC v7 / Stage IV Oropharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVA Nasal Cavity and Paranasal Sinus Squamous Cell Carcinoma AJCC v7 / Stage IVA Oropharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVB Nasal Cavity and Paranasal Sinus Squamous Cell Carcinoma AJCC v7 / Stage IVB Oropharyngeal Squamous Cell Carcinoma AJCC v7 / Stage IVC Nasal Cavity and Paranasal Sinus Squamous Cell Carcinoma AJCC v7 / Stage IVC Oropharyngeal Squamous Cell Carcinoma AJCC v71
1RecruitingTreatmentMetastatic Lung Neuroendocrine Neoplasm / Metastatic Lung Non-Small Cell Carcinoma / Metastatic Lung Small Cell Carcinoma / Metastatic Malignant Neoplasm in the Brain / Stage IV Lung Non-Small Cell Cancer AJCC v7 / Stage IV Lung Small Cell Carcinoma AJCC v71
1RecruitingTreatmentMetastatic Malignant Neoplasm / Refractory Malignant Neoplasm / Unresectable Malignant Neoplasm1
1RecruitingTreatmentNeoplasms1
1, 2Not Yet RecruitingTreatmentLung Non-Small Cell Squamous Carcinoma / Stage IV Lung Cancer AJCC v81
1, 2RecruitingTreatmentCarcinoma, Non-Small -Cell Lung / Extrapulmonary Small Cell Cancer / Lung Cancer Non-Small Cell Cancer (NSCLC) / Neoplasms, Ovarian / Neuroendocrine Carcinomas / Small Cell Lung Cancer (SCLC) / Uterine Cervical Neoplasms1
1, 2RecruitingTreatmentHigh Grade Ovarian Serous Adenocarcinoma / Metastatic Fallopian Tube Carcinoma / Metastatic Ovarian carcinoma / Metastatic Primary Peritoneal Carcinoma / Ovarian Endometrioid Tumor / Recurrent Fallopian Tube Carcinoma / Recurrent Ovarian Carcinoma / Recurrent Primary Peritoneal Carcinoma / Stage IV Fallopian Tube Cancer AJCC v6 and v7 / Stage IV Ovarian Cancer AJCC v6 and v7 / Stage IV Primary Peritoneal Cancer AJCC v71
1, 2RecruitingTreatmentMetastatic Malignant Solid Neoplasm / Refractory Malignant Solid Neoplasm / Unresectable Malignant Solid Neoplasm1
2Active Not RecruitingTreatmentMetastatic Bladder Urothelial Carcinoma / Metastatic Renal Pelvis and Ureter Urothelial Carcinoma / Metastatic Ureter Urothelial Carcinoma / Stage IV Bladder Urothelial Carcinoma AJCC v71
2Active Not RecruitingTreatmentOvarian Serous Tumor / Recurrent Fallopian Tube Carcinoma / Recurrent Ovarian Carcinoma / Recurrent Primary Peritoneal Carcinoma1
2Not Yet RecruitingTreatmentClinical Stage III Gastric Cancer AJCC v8 / Clinical Stage III Gastroesophageal Junction Adenocarcinoma AJCC v8 / Clinical Stage IV Gastric Cancer AJCC v8 / Clinical Stage IV Gastroesophageal Junction Adenocarcinoma AJCC v8 / Clinical Stage IVA Gastric Cancer AJCC v8 / Clinical Stage IVA Gastroesophageal Junction Adenocarcinoma AJCC v8 / Clinical Stage IVB Gastric Cancer AJCC v8 / Clinical Stage IVB Gastroesophageal Junction Adenocarcinoma AJCC v8 / Metastatic Gastric Adenocarcinoma / Metastatic Gastroesophageal Junction Adenocarcinoma / Pathologic Stage III Gastric Cancer AJCC v8 / Pathologic Stage III Gastroesophageal Junction Adenocarcinoma AJCC v8 / Pathologic Stage IIIA Gastric Cancer AJCC v8 / Pathologic Stage IIIA Gastroesophageal Junction Adenocarcinoma AJCC v8 / Pathologic Stage IIIB Gastric Cancer AJCC v8 / Pathologic Stage IIIB Gastroesophageal Junction Adenocarcinoma AJCC v8 / Pathologic Stage IIIC Gastric Cancer AJCC v8 / Pathologic Stage IV Gastric Cancer AJCC v8 / Pathologic Stage IV Gastroesophageal Junction Adenocarcinoma AJCC v8 / Pathologic Stage IVA Gastroesophageal Junction Adenocarcinoma AJCC v8 / Pathologic Stage IVB Gastroesophageal Junction Adenocarcinoma AJCC v8 / Postneoadjuvant Therapy Stage III Gastric Cancer AJCC v8 / Postneoadjuvant Therapy Stage III Gastroesophageal Junction Adenocarcinoma AJCC v8 / Postneoadjuvant Therapy Stage IIIA Gastroesophageal Junction Adenocarcinoma AJCC v8 / Postneoadjuvant Therapy Stage IIIB Gastroesophageal Junction Adenocarcinoma AJCC v8 / Postneoadjuvant Therapy Stage IV Gastric Cancer AJCC v8 / Postneoadjuvant Therapy Stage IV Gastroesophageal Junction Adenocarcinoma AJCC v8 / Postneoadjuvant Therapy Stage IVA Gastroesophageal Junction Adenocarcinoma AJCC v8 / Postneoadjuvant Therapy Stage IVB Gastroesophageal Junction Adenocarcinoma AJCC v8 / Unresectable Gastroesophageal Junction Adenocarcinoma1
2RecruitingTreatmentBladder Small Cell Carcinoma / Extensive Stage Lung Small Cell Carcinoma / Extrapulmonary Small Cell Carcinoma / Limited Stage Lung Small Cell Carcinoma / Platinum-Resistant Lung Small Cell Carcinoma / Platinum-Sensitive Lung Small Cell Carcinoma / Prostate Small Cell Carcinoma / Recurrent Lung Small Cell Carcinoma1
2RecruitingTreatmentCastration-Resistant Prostate Carcinoma / Metastatic Hormone Refractory Prostate Cancer / Stage IV Prostate Cancer AJCC v81
2RecruitingTreatmentLeiomyosarcomas / Sarcoma, Osteogenic / Tumors, Solid1

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 Solubility0.0401 mg/mLALOGPS
logP3.1ALOGPS
logP3.16ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)16.52ChemAxon
pKa (Strongest Basic)9.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area124 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity128.62 m3·mol-1ChemAxon
Polarizability50.76 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonyl compounds
Direct Parent
Benzenesulfonyl compounds
Alternative Parents
Phenylmethylamines / Benzylamines / Aminopyrazines / Aralkylamines / Imidolactams / Sulfones / Heteroaromatic compounds / Isoxazoles / Oxacyclic compounds / Azacyclic compounds
show 6 more
Substituents
Benzenesulfonyl group / Benzylamine / Phenylmethylamine / Aminopyrazine / Aralkylamine / Pyrazine / Imidolactam / Azole / Isoxazole / Sulfone
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:48 / Updated on June 12, 2020 10:53

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