BAY-1161909

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 02Y3Z2756M

Structure
InChI Key NRJKIOCCERLIDG-GOSISDBHSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Dual specificity protein kinase TTK 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
- 0-53 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

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