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
SMILES / InChI / InChIKey
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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)
InChI Key XUKGFHHTSUKORV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[5-(cyclopropylamino)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinecarboxamide
Database Links Click here for help
GtoPdb PubChem SID 249565756
PubChem CID 25214468
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Tocris
MSC 2032964A
Cat. No. 5641