BAY-1161909

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Synonyms
Status
Molecule Category Free-form
UNII 02Y3Z2756M

Structure

InChI Key NRJKIOCCERLIDG-GOSISDBHSA-N
Smiles COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChI
InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H26FN5O4S
Molecular Weight 559.62
AlogP 5.43
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 114.69
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 40.0

Pharmacology

Mechanism of Action Action Reference
Dual specificity protein kinase TTK inhibitor INHIBITOR DOI
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase TTK family
- 0.34-53 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.34-260 - - -

Target Conservation

Protein: Dual specificity protein kinase TTK
Description: Dual specificity protein kinase TTK
Organism : Homo sapiens
P33981 ENSG00000112742

Cross References

Resources Reference
ChEMBL CHEMBL4303241
FDA SRS 02Y3Z2756M
Guide to Pharmacology 9427
PDB 8QW
SureChEMBL SCHEMBL15036597
ZINC ZINC000206769279
CONTENTS