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Compound Detail

CHEMBL383470

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COC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383470
Phase Preclinical
Structure Type MOL
InChI Key USFPEOFASQVBMC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

491.4
MW (Da)
4.40
ALogP
8
HBA
0
HBD
104.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F3N3O5S
MW 491.45
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.55

Literature References

PubMed DOI Target Context # Activities
16464588 10.1016/j.bmcl.2006.01.059 Cyclooxygenase-2 1

Data from ChEMBL 36 via Core Engine