Structure

InChI Key QTBWCSQGBMPECM-UHFFFAOYSA-N
Smiles CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChI
InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H33N7O
Molecular Weight 507.64
AlogP 5.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 82.08
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Aurora-B inhibitor INHIBITOR PubMed PubMed
Serine/threonine-protein kinase Aurora-C inhibitor INHIBITOR PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
7-7 3.162-6.5 - 0.38-490 -

Target Conservation

Protein: Serine/threonine-protein kinase Aurora-B

Description: Aurora kinase B

Organism : Homo sapiens

Q96GD4 ENSG00000178999
Protein: Serine/threonine-protein kinase Aurora-C

Description: Aurora kinase C

Organism : Homo sapiens

Q9UQB9 ENSG00000105146

Cross References

Resources Reference
CAS NUMBER 942918-07-2
ChEBI 91362
ChEMBL CHEMBL1090479
FDA SRS 8VLB51V7HO
Guide to Pharmacology 8358
PubChem 46885626
SureChEMBL SCHEMBL4305006
ZINC ZINC000043170519