LYS006   Click here for help

GtoPdb Ligand ID: 11205

Synonyms: LYS-006
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: LYS006 is one of the chemical structures claimed in a Novartis patent as inhibitors of leukotriene A4 hydrolase (LTA4H) [1]. Both the (R) and (S) stereoisomers are claimed (examples 3 and 29 respectively). We show the molecule without specified stereochemistry to represent the racemate. In the absence of publication of a name>structure disclosure, it is not possible to define the stereochemistry of the investigation form of the compound. However, both isomers have similar inhibitory potency in vitro. LYS006 is being developed for immunomodulatory action that can be applied to acute and chronic inflammation and autoinflammatory disorders.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 129.04
Molecular weight 392.08
XLogP 2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NC(Cn1nnc(n1)c1ccc(cc1)Oc1ncc(cc1F)Cl)CC(=O)O
Isomeric SMILES NC(Cn1nnc(n1)c1ccc(cc1)Oc1ncc(cc1F)Cl)CC(=O)O
InChI InChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)
InChI Key ZEGMEJVULDALSH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-amino-4-[5-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid
Synonyms Click here for help
LYS-006
Database Links Click here for help
GtoPdb PubChem SID 434122265
PubChem CID 118166566
Search Google for chemical match using the InChIKey ZEGMEJVULDALSH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZEGMEJVULDALSH
Search UniChem for chemical match using the InChIKey ZEGMEJVULDALSH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZEGMEJVULDALSH