YX862   Click here for help

GtoPdb Ligand ID: 13483

Synonyms: compound 38 [PMID: 38949959] | YX-862
Compound class: Synthetic organic
Comment: YX862 ia a PROTAC degrader of histone deacetylase 8 (HDAC8) [1]. It is a von Hippel-Lindau (VHL)-recruiting PROTAC with a hydrazide warhead to engage the target and it was designed as a potential antitumour agent.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 27
Topological polar surface area 184.01
Molecular weight 873.2
XLogP 6.08
No. Lipinski's rules broken 4

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
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Canonical SMILES CCCCCCNNC(=O)C1=CC=C(C=C1)N2CCN(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](C)C4=CC=C(C=C4)C5=C(C)N=CS5)O)C(C)(C)C)CC2
Isomeric SMILES O=C(N1[C@H](C(N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)=O)C[C@@H](O)C1)[C@H](C(C)(C)C)NC(CCCCCCCN4CCN(CC4)C5=CC=C(C(NNCCCCCC)=O)C=C5)=O
InChI InChI=1S/C48H72N8O5S/c1-7-8-9-14-25-50-53-45(59)38-21-23-39(24-22-38)55-29-27-54(28-30-55)26-15-12-10-11-13-16-42(58)52-44(48(4,5)6)47(61)56-32-40(57)31-41(56)46(60)51-34(2)36-17-19-37(20-18-36)43-35(3)49-33-62-43/h17-24,33-34,40-41,44,50,57H,7-16,25-32H2,1-6H3,(H,51,60)(H,52,58)(H,53,59)/t34-,40+,41-,44+/m0/s1
InChI Key ZOSWUNAJRAEGEW-YTIGDUPRSA-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/)

Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
Synonyms Click here for help
compound 38 [PMID: 38949959] | YX-862
Database Links Click here for help
GtoPdb PubChem SID 500839893
PubChem CID 172011804
Search Google for chemical match using the InChIKey ZOSWUNAJRAEGEW-YTIGDUPRSA-N
Search Google for chemicals with the same backbone ZOSWUNAJRAEGEW
UniChem Compound Search for chemical match using the InChIKey ZOSWUNAJRAEGEW-YTIGDUPRSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZOSWUNAJRAEGEW-YTIGDUPRSA-N