CERALASERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 85RE35306Z

Structure

InChI Key OHUHVTCQTUDPIJ-JYCIKRDWSA-N
Smiles 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

Mechanism of Action Action Reference
Serine-protein kinase ATR inhibitor INHIBITOR PubMed
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 - - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family
- 4-74 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - - - 60
Enzyme Transferase
- - - - 60
Enzyme
- 4-74 175-427 - 60
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4-370 175-427 - 60-60

Target Conservation

Protein: Serine-protein kinase ATR
Description: Serine/threonine-protein kinase ATR
Organism : Homo sapiens
Q13535 ENSG00000175054

Cross References

Resources Reference
ChEMBL CHEMBL4285417
FDA SRS 85RE35306Z
Guide to Pharmacology 9390
PubChem 121596701
SureChEMBL SCHEMBL9979340
ZINC ZINC000143911816
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