compound 17 [PMID: 29741897]   Click here for help

GtoPdb Ligand ID: 10005

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 17 is a novel analogue of the anti-inflammatory inhalation corticosteroid budesonide [1]. It was designed to have improved potency, increased lung retention, and a longer duration of action than budesonide.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 77.84
Molecular weight 545.21
XLogP 3.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(=O)C12CN(CC1CC1C2(C)CC(O)C2(C1CC(C1=CC(=O)C=CC21C)F)F)Cc1cccc(c1)Cl
Isomeric SMILES OCC(=O)[C@@]12CN(C[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)Cc1cccc(c1)Cl
InChI InChI=1S/C30H34ClF2NO4/c1-27-7-6-20(36)10-23(27)24(32)11-22-21-9-18-14-34(13-17-4-3-5-19(31)8-17)16-29(18,26(38)15-35)28(21,2)12-25(37)30(22,27)33/h3-8,10,18,21-22,24-25,35,37H,9,11-16H2,1-2H3/t18-,21-,22-,24-,25-,27-,28-,29+,30-/m0/s1
InChI Key AOSZTAHDEDLTLQ-AZKQZHLXSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 374883892
PubChem CID 58392644
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