CERALASERTIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 85RE35306Z

Structure
InChI Key OHUHVTCQTUDPIJ-JYCIKRDWSA-N
Smile C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1
InChI
InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N6O2S
Molecular Weight 412.52
AlogP 2.86
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 107.85
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Serine-protein kinase ATR inhibitor PubMed
Primary Target
ATR serine/threonine kinase
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 370-5700 - - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family
- 370-5700 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - - - 60
Enzyme Transferase
- - - - 60

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteosarcoma 2 D012516 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Small Cell Lung Carcinoma 2 D055752 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Adenocarcinoma 2 D000230 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Bile Duct Neoplasms 2 D001650 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials
Leukemia, Prolymphocytic 1 D015463 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 1 D016403 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 1352226-88-0
ChEMBL CHEMBL4285417
FDA SRS 85RE35306Z
Guide to Pharmacology 9390
PubChem 121596701
SureChEMBL SCHEMBL9979340
ZINC ZINC000143911816
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