WF-47-JS03   

GtoPdb Ligand ID: 10709

Synonyms: compound 1 [Mathison et al., 2020] | WF47JS03
Compound class: Synthetic organic
Comment: WF-47-JS03 is a RET (REarranged during Transfection) kinase inhibitor that was designed for anti-cancer potential [1]. It is orally bioavailable, but was not well tolerated in mice at higher doses, indicating a narrow therapeutic window.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 89.94
Molecular weight 514.31
XLogP 6.33
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(ccc1OC)c1cnn2c1nc(NC1CC(C)(C)N(C(C1)(C)C)C)c(c2N)c1ccccc1
Isomeric SMILES COc1cc(ccc1OC)c1cnn2c1nc(NC1CC(C)(C)N(C(C1)(C)C)C)c(c2N)c1ccccc1
InChI InChI=1S/C30H38N6O2/c1-29(2)16-21(17-30(3,4)35(29)5)33-27-25(19-11-9-8-10-12-19)26(31)36-28(34-27)22(18-32-36)20-13-14-23(37-6)24(15-20)38-7/h8-15,18,21H,16-17,31H2,1-7H3,(H,33,34)
InChI Key YRBWLEAMGAGYBK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(3,4-dimethoxyphenyl)-N5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
Synonyms
compound 1 [Mathison et al., 2020] | WF47JS03
Database Links
GtoPdb PubChem SID 404859156
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