compound 20f [PMID: 28520415]   Click here for help

GtoPdb Ligand ID: 9961

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 20f [PMID: 28520415] is reported as a selective inhibitor of PI3Kδ that was specifically designed as an inhalation drug with potential immunomodulatory effects, and which could be effective as a treatment of airway inflammation [1]. It has limited oral bioavailability and systemic exposure, but is retained in lung tissue in vivo following intratracheal delivery.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 143.82
Molecular weight 584.3
XLogP 5.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1c(ncnc1N)NC(c1cc2scc(n2c(=O)c1c1cccc(c1)CN1CCC(CC1)N(CC(C)C)C)C)C
Isomeric SMILES N#Cc1c(ncnc1N)N[C@H](c1cc2scc(n2c(=O)c1c1cccc(c1)CN1CCC(CC1)N(CC(C)C)C)C)C
InChI InChI=1S/C32H40N8OS/c1-20(2)16-38(5)25-9-11-39(12-10-25)17-23-7-6-8-24(13-23)29-26(14-28-40(32(29)41)21(3)18-42-28)22(4)37-31-27(15-33)30(34)35-19-36-31/h6-8,13-14,18-20,22,25H,9-12,16-17H2,1-5H3,(H3,34,35,36,37)/t22-/m0/s1
InChI Key ZUQSHQGUCXJKSV-QFIPXVFZSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
4-amino-6-{[(1S)-1-{3-methyl-6-[3-({4-[methyl(2-methylpropyl)amino]piperidin-1-yl}methyl)phenyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyridin-7-yl}ethyl]amino}pyrimidine-5-carbonitrile
Database Links Click here for help
GtoPdb PubChem SID 374883848
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