ONATASERTIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII I8RA3543SY

Structure

InChI Key UFKLYTOEMRFKAD-SHTZXODSSA-N
Smiles CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChI
InChI=1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27N5O3
Molecular Weight 397.48
AlogP 2.48
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 100.47
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase mTOR 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
- 10-30 28 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 28 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 651 - - -
Enzyme Transferase
- - 39 - -
Unclassified protein
- 30 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10-651 28-39 - -
Mus musculus
- - - - 80-92

Target Conservation

Protein: Serine/threonine-protein kinase mTOR
Description: Serine/threonine-protein kinase mTOR
Organism : Homo sapiens
P42345 ENSG00000198793

Cross References

Resources Reference
ChEMBL CHEMBL3586404
DrugBank DB12570
FDA SRS I8RA3543SY
PubChem 58298316
SureChEMBL SCHEMBL138069
ZINC ZINC000114617828
CONTENTS