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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 374883848
Search Google for chemical match using the InChIKey ZUQSHQGUCXJKSV-QFIPXVFZSA-N
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