PREXASERTIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 820NH671E6

Structure

InChI Key DOTGPNHGTYJDEP-UHFFFAOYSA-N
Smiles COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChI
InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N7O2
Molecular Weight 365.4
AlogP 2.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 134.76
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Chk1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase p70 subfamily
- 382.18 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase AMPK subfamily
- 101.62 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- 0.56 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- 32.57 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 385.98 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 101.62 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.56-385.98 - - -

Target Conservation

Protein: Serine/threonine-protein kinase Chk1
Description: Serine/threonine-protein kinase Chk1
Organism : Homo sapiens
O14757 ENSG00000149554
Protein: Serine/threonine-protein kinase Chk2
Description: Serine/threonine-protein kinase Chk2
Organism : Homo sapiens
O96017 ENSG00000183765

Cross References

Resources Reference
ChEMBL CHEMBL3544911
DrugBank DB12008
FDA SRS 820NH671E6
Guide to Pharmacology 9549
PubChem 46700756
SureChEMBL SCHEMBL1975451
ZINC ZINC000095837013
CONTENTS