SH-26

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Ligands
SH-26

GtoPdb Ligand ID: 14527

Synonyms: compound 26 [PMID: 42126822]

Compound class: Synthetic organic

Comment: SH-26 is a a first-in-class cereblon (CRBN)-recruiting PROTAC that is designed to induce degradation of prolyl hydroxylase domain enzyme 1 (PHD1; EGLN2) [1].

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	17
Hydrogen bond donors	4
Rotatable bonds	20
Topological polar surface area	216.15
Molecular weight	751.79
XLogP	-1.34
No. Lipinski's rules broken	3

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	CC1=C(C=CC(=C1)C#N)C2=CC(=CC3=NC=NN23)NCCC(=O)NCCOCCOCCOCCNC4=C5C(=CC=C4)C(=O)N(C6CCC(=O)NC6=O)C5=O
Isomeric SMILES	O=C1N(C2CCC(NC2=O)=O)C(C3=CC=CC(NCCOCCOCCOCCNC(CCNC4=CC5=NC=NN5C(C6=C(C)C=C(C#N)C=C6)=C4)=O)=C31)=O
InChI	InChI=1S/C38H41N9O8/c1-24-19-25(22-39)5-6-27(24)31-20-26(21-32-43-23-44-47(31)32)40-10-9-33(48)42-12-14-54-16-18-55-17-15-53-13-11-41-29-4-2-3-28-35(29)38(52)46(37(28)51)30-7-8-34(49)45-36(30)50/h2-6,19-21,23,30,40-41H,7-18H2,1H3,(H,42,48)(H,45,49,50)
InChI Key	PHILWRQDFMAKGA-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/)