AZD9898   

GtoPdb Ligand ID: 10479

Synonyms: AZD-9898 | example 62 [WO2016177845A1] [3]
Compound class: Synthetic organic
Comment: AZD9898 is an orally active inhibitor of leukotriene C4 synthase (LTC4S) that was developed for the treatment of asthma [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 92.62
Molecular weight 457.1
XLogP 4.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1nc(cnc1C(=O)C1CC1C(=O)O)N(c1cc(Cl)c(cc1F)F)CC(F)(C)C
Isomeric SMILES COc1nc(cnc1C(=O)[C@H]1C[C@@H]1C(=O)O)N(c1cc(Cl)c(cc1F)F)CC(F)(C)C
InChI InChI=1S/C20H19ClF3N3O4/c1-20(2,24)8-27(14-5-11(21)12(22)6-13(14)23)15-7-25-16(18(26-15)31-3)17(28)9-4-10(9)19(29)30/h5-7,9-10H,4,8H2,1-3H3,(H,29,30)/t9-,10-/m0/s1
InChI Key RVMWIVNHZMXEHS-UWVGGRQHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyrazine-2-carbonyl]cyclopropane-1-carboxylic acid
Synonyms
AZD-9898 | example 62 [WO2016177845A1] [3]
Database Links
BindingDB Ligand 223287
ChEMBL Ligand CHEMBL3961833
GtoPdb PubChem SID 385612238
PubChem CID 122670110
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