TAK-901

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII DM9UIR23R7
EPA CompTox DTXSID70583097

Structure

InChI Key WKDACQVEJIVHMZ-UHFFFAOYSA-N
Smiles CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChI
InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32N4O3S
Molecular Weight 504.66
AlogP 4.62
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 95.16
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Aurora-B inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 15-21 - 0.02 -
Other nuclear protein
- 15 - 0.02 -
Unclassified protein
- 21 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 15-21 - 0.02 -

Target Conservation

Protein: Serine/threonine-protein kinase Aurora-B
Description: Aurora kinase B
Organism : Homo sapiens
Q96GD4 ENSG00000178999

Cross References

Resources Reference
ChEMBL CHEMBL3544932
DrugBank DB12756
FDA SRS DM9UIR23R7
PubChem 16124208
SureChEMBL SCHEMBL645679
ZINC ZINC000035310420
CONTENTS