compound 4e [PMID: 35546685]   Click here for help

GtoPdb Ligand ID: 12122

Synonyms: CHF-6297 | CHF6297 | CHI 91040 | CHI91040 | p38α MAPK-IN-5
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is an inhibitor of the α and β isoforms of p38 MAPK (MAPK14 and MAPK11 respectively) [1]. It was designed to be delivered by inhalation as a therapy for inflammatory lung diseases. We suspect that this is Chiesi Farmaceutici's lead CHF-6297, but name-to-structure for CHF-6297 has not been published.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 122.15
Molecular weight 679.41
XLogP 8.06
No. Lipinski's rules broken 1
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Canonical SMILES CN(CCn1ncc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C)C
Isomeric SMILES O=C(Nc1cc(C(C)(C)C)nn1c1cn(CCN(C)C)nc1)N[C@H]1CC[C@@H](Oc2ccc3n(c2)c(nn3)N2[C@@H](C)CCCC2)c2c1cccc2
InChI InChI=1S/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/t25-,30-,31+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
CHF-6297 | CHF6297 | CHI 91040 | CHI91040 | p38α MAPK-IN-5
Database Links Click here for help
CAS Registry No. 1443242-46-3 (source: PubChem)
GtoPdb PubChem SID 472319244
PubChem CID 89612265
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UniChem Connectivity Search for chemical match using the InChIKey PPZSTJQLZOPKBO-LGXAAPQCSA-N