LASW1393   Click here for help

GtoPdb Ligand ID: 10527

Synonyms: compound 34 [PMID: 31609613] | LASW-1393
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: LASW1393 is a pan-JAK inhibitor that was developed as an inhalation anti-inflammatory [1]. It is active in vivo in a rat model of airway inflammation.
PubChem CID 71062030 represents the compound without specified stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 132.25
Molecular weight 365.16
XLogP 1.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CCC1CCC(CC1)n1c(=O)[nH]c2c1nc(nc2)Nc1ccc[nH]c1=O
Isomeric SMILES N#CC[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1nc(nc2)Nc1ccc[nH]c1=O
InChI InChI=1S/C18H19N7O2/c19-8-7-11-3-5-12(6-4-11)25-15-14(23-18(25)27)10-21-17(24-15)22-13-2-1-9-20-16(13)26/h1-2,9-12H,3-7H2,(H,20,26)(H,23,27)(H,21,22,24)/t11-,12-
InChI Key NIIBPFADTOPKBI-HAQNSBGRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(1r,4r)-4-{8-oxo-2-[(2-oxo-1,2-dihydropyridin-3-yl)amino]-8,9-dihydro-7H-purin-9-yl}cyclohexyl]acetonitrile
Synonyms Click here for help
compound 34 [PMID: 31609613] | LASW-1393
Database Links Click here for help
GtoPdb PubChem SID 387065609
RCSB PDB Ligand GYQ
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