compound 5i [PMID: 36542759]   Click here for help

GtoPdb Ligand ID: 12336

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is an orally bioavailable macrocyclic inhibitor of hematopoietic progenitor kinase 1 (HPK1; MAP4K1) [3]. It reverses the negative regulatory effect of HPK1 on T-cell activation. Compound 5i synergises with anti-PD-1 checkpoint inhibition in mouse tumour models, which is suggestive of potential as an adjunct in cancer immunotherapy.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 141.14
Molecular weight 539.26
XLogP 4.54
No. Lipinski's rules broken 0
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Canonical SMILES OC[C@H]1Nc2nc(ncc2c2cnn(c2)CC(O)(C)C)Nc2ccc(c(c2)CCCCOc2c1cccc2)C#N
Isomeric SMILES OC[C@H]1Nc2c(cnc(Nc3cc(CCCCOc4c1cccc4)c(cc3)C#N)n2)c1cn(CC(C)(O)C)nc1
InChI InChI=1S/C30H33N7O3/c1-30(2,39)19-37-17-22(15-33-37)25-16-32-29-34-23-11-10-21(14-31)20(13-23)7-5-6-12-40-27-9-4-3-8-24(27)26(18-38)35-28(25)36-29/h3-4,8-11,13,15-17,26,38-39H,5-7,12,18-19H2,1-2H3,(H2,32,34,35,36)/t26-/m1/s1
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 479821127
PubChem CID 166642424
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