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Compound Detail

CHEMBL4079669

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COc1ccc2oc(=O)cc(-c3ccc(C(F)(F)F)nc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079669
Phase Preclinical
Structure Type MOL
InChI Key BOAPGQAELHBZGY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

321.2
MW (Da)
3.88
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10F3NO3
MW 321.25
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.61

Literature References

PubMed DOI Target Context # Activities
28174064 10.1016/j.bmc.2017.01.035 A549 1
28174064 10.1016/j.bmc.2017.01.035 Unchecked 1
28174064 10.1016/j.bmc.2017.01.035 No relevant target 1

Data from ChEMBL 36 via Core Engine