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Compound Detail

CHEMBL4226875

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Nc1nc(-c2cc(Br)cc(CF)c2)c(C(=O)c2c(F)cccc2C(F)(F)F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4226875
Phase Preclinical
Structure Type MOL
InChI Key RKOPQSHTMQZTOG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.2
MW (Da)
6.01
ALogP
4
HBA
1
HBD
56.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H10BrF5N2OS
MW 477.25
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.40

Literature References

PubMed DOI Target Context # Activities
29534930 10.1016/j.bmcl.2018.03.001 Nuclear receptor ROR-beta 1
29534930 10.1016/j.bmcl.2018.03.001 Nuclear receptor ROR-gamma 1

Data from ChEMBL 36 via Core Engine