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Compound Detail

CHEMBL4294749

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COc1nsnc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294749
Phase Preclinical
Structure Type MOL
InChI Key XMPFGRKHZPPEOQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
3.84
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7F6N3O2S
MW 371.26
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.58

Literature References

PubMed DOI Target Context # Activities
30108896 10.1039/C7MD00278E Inhibitor of nuclear factor kappa-B kinase subunit beta 3
30108896 10.1039/C7MD00278E Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
30108896 10.1039/C7MD00278E Inhibitor of nuclear factor kappa-B kinase subunit epsilon 2
30108896 10.1039/C7MD00278E Mitogen-activated protein kinase kinase kinase 14 2

Data from ChEMBL 36 via Core Engine