SIAIS164029   Click here for help

GtoPdb Ligand ID: 12246

Synonyms: example 93 [WO2019114770A1] | SIAIS 164029
Compound class: Synthetic organic
Comment: SIAIS164029 is a PROTAC type degrader of ALK tyrosine kinase proteins [1]. The tyrosine kinase inhibitor moiety of the molecule is an alectinib analogue ('Id' in the patent), and the CRBN-binding ligand is pomalidomide.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 175.78
Molecular weight 725.79
XLogP 4.75
No. Lipinski's rules broken 2
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Canonical SMILES N#Cc1ccc2c(c1)[nH]c1c2C(=O)c2c(C1(C)C)cc(c(c2)CC)N1CCN(CC1)C(=O)CCNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O
Isomeric SMILES CCc1cc2c(cc1N1CCN(CC1)C(=O)CCNc1cccc3c1C(=O)N(C3=O)C1CCC(=O)NC1=O)C(c1c(C2=O)c2c([nH]1)cc(cc2)C#N)(C)C
InChI InChI=1S/C41H39N7O6/c1-4-23-19-26-27(41(2,3)37-35(36(26)51)24-9-8-22(21-42)18-29(24)44-37)20-31(23)46-14-16-47(17-15-46)33(50)12-13-43-28-7-5-6-25-34(28)40(54)48(39(25)53)30-10-11-32(49)45-38(30)52/h5-9,18-20,30,43-44H,4,10-17H2,1-3H3,(H,45,49,52)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
Synonyms Click here for help
example 93 [WO2019114770A1] | SIAIS 164029
Database Links Click here for help
GtoPdb PubChem SID 473153834
PubChem CID 141762926
Search Google for chemical match using the InChIKey NOXFUEOAHHPSKW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NOXFUEOAHHPSKW
UniChem Compound Search for chemical match using the InChIKey NOXFUEOAHHPSKW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NOXFUEOAHHPSKW-UHFFFAOYSA-N