Elimusertib (CED0013628)

Record Information
Version1.0
Creation Date2026-04-15 16:26:19 UTC
Update Date2026-08-20 05:29:26 UTC
SynCED IDCED0013628
Secondary Accession Numbers
  • CHEM136258
Identification
Common NameElimusertib
ClassSmall Molecule
Description
Elimusertib is an organic compound with the formula C20H21N7O and an average molecular weight of 375.44 g/mol. Elimusertib belongs to the naphthyridines, a subclass of diazanaphthalenes within the organic compounds. It is further classified as an organoheterocyclic compound. Regarding its biological activity, elimusertib acts as an inhibitor of the protein target serine/threonine-protein kinase ATR.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H21N7O
Average Molecular Mass375.436 g/mol
Monoisotopic Mass375.181 g/mol
CAS Registry Number1876467-74-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[C@@H]1COCCN1C1=NC2=C(N=CC=C2C(=C1)C1=CC=NN1C)C1=CC=NN1
InChI IdentifierInChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1
InChI KeyYBXRSCXGRPSTMW-CYBMUJFWSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
586.0 Log mg/kg [330:1000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
anemiaAssociated With?increaseA disorder characterized by a reduction in the amount of hemoglobin in 100 ml of blood. Signs and symptoms of anemia may include pallor of the skin and mucous membranes, shortness of breath, palpitations of the heart, soft systolic murmurs, lethargy, and fatigability. (NCI CTCAE)PMC11284803
stomach cancerAssociated With?increaseA gastrointestinal system cancer that is located in the stomach. (DO)PMC7554826
chronic lymphocytic leukemiaAssociated With?increaseChronic lymphocytic leukemia (CLL) is a type of cancer in which the bone marrow makes too many lymphocytes (a type of white blood cell). Early on there are typically no symptoms. Later non-painful lymph node swelling, feeling tired, fever, night sweats, or weight loss for no clear reason may occur. Enlargement of the spleen and low red blood cells (anemia) may also occur. Risk factors include having a family history of the disease. Exposure to Agent Orange and certain insecticides might also be a risk. CLL is divided into two main types: those with a mutated IGHV gene and those without. CLL affected about 904,000 people globally in 2015 and resulted in 60,700 deaths. The disease most commonly occurs in people over the age of 50. Males are affected more often than females.PMC7554826
lung non-small cell carcinomaAssociated With?increaseNot AvailablePMC7554826
cytopeniaAssociated With?Not AvailableNot AvailablePMC9760629
Exposure Sources
Source IDSourceSectorReference
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs01202Olive OilFood, food processing & cookwarePMC9359733
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Serine/threonine-protein kinase ATR structureClick to view 3D structureSerine/threonine-protein kinase ATRQ13535HumansPredicted (SEA)
Prediction Confidence Score
0.533
Applicability Domain
1.0
Statistical Significance
2.00e-04
Supporting Reference Compounds
65
E-value
1.55698
Serine/threonine-protein kinase mTOR structureClick to view 3D structureSerine/threonine-protein kinase mTORP42345HumansPredicted (SEA)
Prediction Confidence Score
0.47
Applicability Domain
1.0
Statistical Significance
0.0039
Supporting Reference Compounds
403
E-value
30.2055
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.47
Applicability Domain
1.0
Statistical Significance
0.0098
Supporting Reference Compounds
1498
E-value
76.2144
Click to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoformP42338HumansPredicted (SEA)
Prediction Confidence Score
0.456
Applicability Domain
1.0
Statistical Significance
0.0035
Supporting Reference Compounds
372
E-value
27.0915
Serine-protein kinase ATM structureClick to view 3D structureSerine-protein kinase ATMQ13315HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
1.0
Statistical Significance
7.70e-04
Supporting Reference Compounds
64
E-value
5.99439
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.44
Applicability Domain
1.0
Statistical Significance
0.0112
Supporting Reference Compounds
1538
E-value
87.0354
DNA-dependent protein kinase catalytic subunit structureClick to view 3D structureDNA-dependent protein kinase catalytic subunitP78527HumansPredicted (SEA)
Prediction Confidence Score
0.437
Applicability Domain
1.0
Statistical Significance
0.0019
Supporting Reference Compounds
219
E-value
14.48
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansPredicted (SEA)
Prediction Confidence Score
0.4
Applicability Domain
1.0
Statistical Significance
0.0032
Supporting Reference Compounds
305
E-value
25.0674
Cyclin-G-associated kinase structureClick to view 3D structureCyclin-G-associated kinaseO14976HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
1.0
Statistical Significance
0.0132
Supporting Reference Compounds
180
E-value
102.683
Serine/threonine-protein kinase RIO2 structureClick to view 3D structureSerine/threonine-protein kinase RIO2Q9BVS4HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
1.0
Statistical Significance
0.0042
Supporting Reference Compounds
85
E-value
32.9302
Click to view 3D structureSerine/threonine-protein kinase mTORQ9JLN9Mus musculusPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.354
Statistical Significance
6.30e-04
Supporting Reference Compounds
20
E-value
4.9045
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformP42336HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.354
Statistical Significance
0.0368
Supporting Reference Compounds
536
E-value
286.329
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformP48736HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.354
Statistical Significance
0.034
Supporting Reference Compounds
450
E-value
264.532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformO00329HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.354
Statistical Significance
0.0365
Supporting Reference Compounds
459
E-value
284.383
3',5'-cyclic-AMP phosphodiesterase 4D structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DQ08499HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.325
Statistical Significance
0.006
Supporting Reference Compounds
170
E-value
46.8652
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.329
Statistical Significance
0.1286
Supporting Reference Compounds
1245
E-value
1000.91
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.329
Statistical Significance
0.1302
Supporting Reference Compounds
1130
E-value
1013.29
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.329
Statistical Significance
0.0873
Supporting Reference Compounds
793
E-value
679.857
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.322
Statistical Significance
0.1339
Supporting Reference Compounds
825
E-value
1042.48
TGF-beta receptor type-1 structureClick to view 3D structureTGF-beta receptor type-1P36897HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.359
Statistical Significance
0.0489
Supporting Reference Compounds
218
E-value
380.838
3-phosphoinositide-dependent protein kinase 1 structureClick to view 3D structure3-phosphoinositide-dependent protein kinase 1O15530HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.359
Statistical Significance
0.1285
Supporting Reference Compounds
591
E-value
1000.13
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.378
Statistical Significance
0.2129
Supporting Reference Compounds
807
E-value
1657.8
Serine/threonine-protein kinase B-raf structureClick to view 3D structureSerine/threonine-protein kinase B-rafP15056HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.422
Statistical Significance
0.1208
Supporting Reference Compounds
337
E-value
940.496
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.318
Statistical Significance
0.3358
Supporting Reference Compounds
1017
E-value
2614.1
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.318
Statistical Significance
0.3702
Supporting Reference Compounds
1029
E-value
2882.13
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available