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Compound Detail

CHEMBL4205791

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CC(C)(C)COc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205791
Phase Preclinical
Structure Type MOL
InChI Key NLMVIGBJQBACIZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.3
MW (Da)
3.89
ALogP
5
HBA
1
HBD
88.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F3N3O3
MW 367.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.56

Literature References

PubMed DOI Target Context # Activities
28918097 10.1016/j.ejmech.2017.08.047 Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine