Ceralasertib
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Ceralasertib
- DrugBank Accession Number
- DB14917
- Background
Ceralasertib is under investigation in clinical trial NCT03682289 (Phase II Trial of AZD6738 Alone and in Combination With Olaparib).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 412.51
Monoisotopic: 412.168145211 - Chemical Formula
- C20H24N6O2S
- Synonyms
- Ceralasertib
- External IDs
- ATR KINASE INHIBITOR AZD6738
- AZD-6738
- AZD6738
- WHO 10842
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase ATR inhibitorHumans - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 85RE35306Z
- CAS number
- 1352226-88-0
- InChI Key
- DTTJKLNXNZAVSM-JYCIKRDWSA-N
- InChI
- InChI=1S/C20H24N6O2S/c1-13-12-28-8-7-26(13)18-9-17(20(4-5-20)29(2,21)27)24-19(25-18)15-10-22-11-16-14(15)3-6-23-16/h3,6,9-11,13,21,23H,4-5,7-8,12H2,1-2H3/t13-,29-/m1/s1
- IUPAC Name
- (R)-imino(methyl)(1-{6-[(3R)-3-methylmorpholin-4-yl]-2-{1H-pyrrolo[2,3-c]pyridin-4-yl}pyrimidin-4-yl}cyclopropyl)-lambda6-sulfanone
- SMILES
- C[C@@H]1COCCN1C1=NC(=NC(=C1)C1(CC1)[S@](C)(=N)=O)C1=CN=CC2=C1C=CN2
References
- General References
- Not Available
- External Links
- ChemSpider
- 58828171
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Recruiting Treatment Metastatic or Advanced Non-Small Cell Lung Cancer (NSCLC) 1 2 Active Not Recruiting Treatment Adenocarcinomas / Non-Small Cell Lung Cancer (NSCLC) / Squamous Cell Carcinoma (SCC) 1 2 Active Not Recruiting Treatment Advanced or Metastatic NSCLC 1 2 Active Not Recruiting Treatment Advanced Solid Tumors 1 2 Active Not Recruiting Treatment Bile Duct Cancer / Chemotherapy Effects 1
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 0.127 mg/mL ALOGPS logP 2.4 ALOGPS logP 1.91 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 13.76 Chemaxon pKa (Strongest Basic) 4.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 107.85 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 121.99 m3·mol-1 Chemaxon Polarizability 43.1 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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 splash10-03di-0000900000-f0a535b978953831369a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0001900000-6740f4a241b599118053 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0029700000-1b4d7b248b3004bb294b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0008900000-170d80455392c5b47790 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0019100000-857eb5dacac5b2a467b7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03gi-4239200000-9a7838e55f38793e1ca7 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsSerine/threonine-protein kinase ATR
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Serine/threonine protein kinase which activates checkpoint signaling upon genotoxic stresses such as ionizing radiation (IR), ultraviolet light (UV), or DNA replication stalling, thereby acting as a DNA damage sensor. Recognizes the substrate consensus sequence [ST]-Q. Phosphorylates BRCA1, CHEK1, MCM2, RAD17, RPA2, SMC1 and p53/TP53, which collectively inhibit DNA replication and mitosis and promote DNA repair, recombination and apoptosis. Phosphorylates 'Ser-139' of histone variant H2AX at sites of DNA damage, thereby regulating DNA damage response mechanism. Required for FANCD2 ubiquitination. Critical for maintenance of fragile site stability and efficient regulation of centrosome duplication. Positively regulates the restart of stalled replication forks following activation by the KHDC3L-OOEP scaffold complex (By similarity).
- Specific Function
- Atp binding
- Gene Name
- ATR
- Uniprot ID
- Q13535
- Uniprot Name
- Serine/threonine-protein kinase ATR
- Molecular Weight
- 301363.675 Da
References
- McMullen M, Karakasis K, Loembe B, Dean E, Parr G, Oza AM: DUETTE: a phase II randomized, multicenter study to investigate the efficacy and tolerability of a second maintenance treatment in patients with platinum-sensitive relapsed epithelial ovarian cancer, who have previously received poly(ADP-ribose) polymerase (PARP) inhibitor maintenance treatment. Int J Gynecol Cancer. 2020 Nov;30(11):1824-1828. doi: 10.1136/ijgc-2020-001694. Epub 2020 Sep 2. [Article]
Drug created at May 20, 2019 14:34 / Updated at May 07, 2021 21:08