MSC2032964A   Click here for help

GtoPdb Ligand ID: 8076

Compound class: Synthetic organic
Comment: MSC2032964A is a hit compound identified in [1]. MSC2032964A is an inhibitor of mitogen-activated protein kinase kinase kinase 5 (MAP3K5, aka ASK1). It was tested in preclinical studies.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 84.21
Molecular weight 362.11
XLogP 2.77
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1cccnc1)Nc1nn2c(n1)cc(cc2NC1CC1)C(F)(F)F
Isomeric SMILES O=C(c1cccnc1)Nc1nn2c(n1)cc(cc2NC1CC1)C(F)(F)F
InChI InChI=1S/C16H13F3N6O/c17-16(18,19)10-6-12(21-11-3-4-11)25-13(7-10)22-15(24-25)23-14(26)9-2-1-5-20-8-9/h1-2,5-8,11,21H,3-4H2,(H,23,24,26)
1. Guo X, Harada C, Namekata K, Matsuzawa A, Camps M, Ji H, Swinnen D, Jorand-Lebrun C, Muzerelle M, Vitte PA et al.. (2010)
Regulation of the severity of neuroinflammation and demyelination by TLR-ASK1-p38 pathway.
EMBO Mol Med, 2 (12): 504-15. [PMID:21064192]