compound 17 [PMID: 34176264]   Click here for help

GtoPdb Ligand ID: 11588

Compound class: Synthetic organic
Comment: Compound 17 is an alectinib-based PROTAC degrader of anaplastic lymphoma kinase (ALK) [1]. The alectinib analogue is conjugated to pomalidomide through a linker, to deliver ALK protein for degradation via the ubiquitously expressed E3 ligase receptor cereblon. Compound 17 is one of the chemical structures claimed in ShanghaiTech University's patent WO2019114770A1 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 175.78
Molecular weight 711.28
XLogP 4.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc2c(c1)[nH]c1c2C(=O)c2c(C1(C)C)cc(c(c2)CC)N1CCN(CC1)C(=O)CNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O
Isomeric SMILES N#Cc1ccc2c(c1)[nH]c1c2C(=O)c2c(C1(C)C)cc(c(c2)CC)N1CCN(CC1)C(=O)CNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O
InChI InChI=1S/C40H37N7O6/c1-4-22-17-25-26(40(2,3)36-34(35(25)50)23-9-8-21(19-41)16-28(23)43-36)18-30(22)45-12-14-46(15-13-45)32(49)20-42-27-7-5-6-24-33(27)39(53)47(38(24)52)29-10-11-31(48)44-37(29)51/h5-9,16-18,29,42-43H,4,10-15,20H2,1-3H3,(H,44,48,51)
InChI Key UMEMOEKJTJMMJN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
8-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Database Links Click here for help
GtoPdb PubChem SID 442878622
PubChem CID 155142832
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