This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Berzosertib
- DrugBank Accession Number
- DB11794
- Background
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.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Berzosertib (DB11794)
- Weight
- Average: 463.56
Monoisotopic: 463.167810859 - Chemical Formula
- C24H25N5O3S
- Synonyms
- Berzosertib
- External IDs
- VE-822
- VX-970
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Amine / Aminopyrazine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenesulfonyl group / Benzylamine / Heteroaromatic compound / Hydrocarbon derivative show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- L423PRV3V3
- CAS number
- 1232416-25-9
- 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
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
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
Property Value Source Water Solubility 0.0401 mg/mL ALOGPS logP 3.1 ALOGPS logP 3.16 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 16.52 Chemaxon pKa (Strongest Basic) 9.22 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 124 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 128.62 m3·mol-1 Chemaxon Polarizability 50.76 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 20:48 / Updated at February 21, 2021 18:53