Synonyms
Status
Molecule Category Free-form
UNII 9R2G075611
EPA CompTox DTXSID90241526

Structure

InChI Key IVUGFMLRJOCGAS-UHFFFAOYSA-N
Smiles Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1
InChI
InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H21N7OS
Molecular Weight 503.59
AlogP 6.64
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 111.73
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Aurora inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 1-5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1-5 - - -

Cross References

Resources Reference
CAS NUMBER 945595-80-2
ChEMBL CHEMBL2140408
FDA SRS 9R2G075611
Guide to Pharmacology 8060
PubChem 24856041
SureChEMBL SCHEMBL503564
ZINC ZINC000043208325