Structure

InChI Key XIIOFHFUYBLOLW-UHFFFAOYSA-N
Smiles COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChI
InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H31N7O3
Molecular Weight 525.61
AlogP 3.28
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 112.04
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 1.24 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.24 - - -

Target Conservation

Protein: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET

Description: Proto-oncogene tyrosine-protein kinase receptor Ret

Organism : Homo sapiens

P07949 ENSG00000165731
Protein: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET

Description: Proto-oncogene tyrosine-protein kinase receptor Ret

Organism : Homo sapiens

P07949 ENSG00000165731
Protein: Tyrosine-protein kinase receptor RET

Description: Proto-oncogene tyrosine-protein kinase receptor Ret

Organism : Homo sapiens

P07949 ENSG00000165731
Protein: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET

Description: Kinesin-1 heavy chain

Organism : Homo sapiens

P33176 ENSG00000170759
Protein: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET

Description: Coiled-coil domain-containing protein 6

Organism : Homo sapiens

Q16204 ENSG00000108091

Cross References

Resources Reference
ChEMBL CHEMBL4559134
FDA SRS CEGM9YBNGD
Guide to Pharmacology 10318
SureChEMBL SCHEMBL20071478