BMS-582949   

GtoPdb Ligand ID: 7838

Synonyms: BMS 582949 | BMS582949 | PS 540446 | PS-540446 | PS540446
Compound class: Synthetic organic
Comment: BMS-582949 is an inhibitor of p38 mitogen-activated protein kinase (MAPK). Its discovery is described in [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 100.42
Molecular weight 406.21
XLogP 3.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NC1CC1
Isomeric SMILES CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NC1CC1
InChI InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)
InChI Key GDTQLZHHDRRBEB-UHFFFAOYSA-N
References
1. Liu C, Lin J, Wrobleski ST, Lin S, Hynes J, Wu H, Dyckman AJ, Li T, Wityak J, Gillooly KM et al.. (2010)
Discovery of 4-(5-(cyclopropylcarbamoyl)-2-methylphenylamino)-5-methyl-N-propylpyrrolo[1,2-f][1,2,4]triazine-6-carboxamide (BMS-582949), a clinical p38α MAP kinase inhibitor for the treatment of inflammatory diseases.
J. Med. Chem., 53 (18): 6629-39. [PMID:20804198]