SIAIS164029

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Ligands
SIAIS164029

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

Physico-chemical Properties

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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

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)
InChI Key	NOXFUEOAHHPSKW-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)