ACT-389949   

GtoPdb Ligand ID: 9511

Compound class: Synthetic organic
Comment: ACT-389949 is a novel potent and selective FPR2/ALX agonist [1]. Results from Phase 1 trials in healthy subjects show that ACT-389949 is well tolerated, but drug potential is hampered by several factors: it causes rapid receptor desensitisation; it elicits only a transient response; biomarker analysis suggests that the response is pro-inflammatory rather than anti-inflammatory [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 111.87
Molecular weight 428.14
XLogP 3.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1cccc(c1)c1oc(nc1C(=O)Nc1cnn(n1)Cc1occ(n1)C(F)(F)C)C
Isomeric SMILES Cc1cccc(c1)c1oc(nc1C(=O)Nc1cnn(n1)Cc1occ(n1)C(F)(F)C)C
InChI InChI=1S/C20H18F2N6O3/c1-11-5-4-6-13(7-11)18-17(24-12(2)31-18)19(29)26-15-8-23-28(27-15)9-16-25-14(10-30-16)20(3,21)22/h4-8,10H,9H2,1-3H3,(H,26,27,29)
InChI Key PBTWPEDVIMHJEO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(2-{[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl}-2H-1,2,3-triazol-4-yl)-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
Database Links
GtoPdb PubChem SID 329968450
PubChem CID 49834265
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