SELPERCATINIB

Search structure
Synonyms:
Status: Approved (2020)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: CEGM9YBNGD

Structure
InChI Key XIIOFHFUYBLOLW-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 0.1-531 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 100 - - -
Enzyme Transferase
- - - - 93.07

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Thyroid Neoplasms 4 D013964 ClinicalTrials
Thyroid Neoplasms 4 D013964 ClinicalTrials
Neoplasms 4 D009369 ClinicalTrials
Adenocarcinoma, Follicular 2 D018263 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Renal Insufficiency 1 D051437 ClinicalTrials

Cross References

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