KYH1872   Click here for help

GtoPdb Ligand ID: 13031

Synonyms: KYH-1872 | PROTAC 26 [PMID: 37567174]
Compound class: Synthetic organic
Comment: This compound is a PROTAC [2]. It has a target warhead that is a multikinase inhibitor (YHJ1039 [1,3]) linked to a short peptide (PPPMAGG) based on the C-terminal domain of the kelch domain containing 2 (KLHDC2) substrate selenoprotein K (SelK), to engage the KLHDC2 ubiquitin E3 ligase.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 26
Hydrogen bond donors 7
Rotatable bonds 36
Topological polar surface area 381.47
Molecular weight 1248.5
XLogP -0.75
No. Lipinski's rules broken 4
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Canonical SMILES C[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)CCOCCOCCN4CCN(CC4)C5=CC=C(C=C5)NC6=NC=C7C(=N6)C(=CS7)C8=CC(=CC=C8)NS(=O)(=O)C
InChI InChI=1S/C57H77N13O13S3/c1-37(52(75)59-34-48(71)58-35-50(73)74)61-53(76)43(18-31-84-2)63-54(77)44-10-5-20-69(44)56(79)46-12-7-21-70(46)55(78)45-11-6-19-68(45)49(72)17-27-82-29-30-83-28-26-66-22-24-67(25-23-66)41-15-13-39(14-16-41)62-57-60-33-47-51(64-57)42(36-85-47)38-8-4-9-40(32-38)65-86(3,80)81/h4,8-9,13-16,32-33,36-37,43-46,65H,5-7,10-12,17-31,34-35H2,1-3H3,(H,58,71)(H,59,75)(H,61,76)(H,63,77)(H,73,74)(H,60,62,64)/t37-,43-,44-,45-,46-/m0/s1
1. Cho H, Shin I, Yoon H, Jeon E, Lee J, Kim Y, Ryu S, Song C, Kwon NH, Moon Y et al.. (2021)
Identification of Thieno[3,2-d]pyrimidine Derivatives as Dual Inhibitors of Focal Adhesion Kinase and FMS-like Tyrosine Kinase 3.
J Med Chem, 64 (16): 11934-11957. [PMID:34324343]
2. Kim Y, Seo P, Jeon E, You I, Hwang K, Kim N, Tse J, Bae J, Choi HS, Hinshaw SM et al.. (2023)
Targeted kinase degradation via the KLHDC2 ubiquitin E3 ligase.
Cell Chem Biol, 30 (11): 1414-1420.e5. [PMID:37567174]
3. Ryu SS, Gadbois GE, Tao AJ, Fram BJ, Jiang J, Boyle B, Donovan KA, Krupnick NM, Berry BC, Bhunia D et al.. (2021)
Synthesis and structure-activity relationships of targeted protein degraders for the understudied kinase NEK9.
Current Research in Chemical Biology, 1: 100008. DOI: 10.1016/j.crchbi.2021.100008