RWJ-67657

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Synonyms
Status
Molecule Category Free-form
UNII MXN26D3ZUN
EPA CompTox DTXSID40175867

Structure

InChI Key QSUSKMBNZQHHPA-UHFFFAOYSA-N
Smiles OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
InChI
InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24FN3O
Molecular Weight 425.51
AlogP 5.12
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 50.94
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase p38 alpha inhibitor INHIBITOR PubMed
MAP kinase p38 beta inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 200 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK1
- 200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brugia malayi
- 120 - - -
Toxoplasma gondii
- 200 - - -
Toxoplasma gondii ME49
- 800 - - -

Target Conservation

Protein: MAP kinase p38 beta
Description: Mitogen-activated protein kinase 11
Organism : Homo sapiens
Q15759 ENSG00000185386
Protein: MAP kinase p38 alpha
Description: Mitogen-activated protein kinase 14
Organism : Homo sapiens
Q16539 ENSG00000112062

Cross References

Resources Reference
CAS NUMBER 215303-72-3
ChEMBL CHEMBL190333
FDA SRS MXN26D3ZUN
SureChEMBL SCHEMBL162010
ZINC ZINC000001546302
CONTENTS