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Compound Detail

CHEMBL1835482

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CC(=O)Oc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835482
Phase Preclinical
Structure Type MOL
InChI Key KZLODEAHVNHHHD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
4.20
ALogP
6
HBA
0
HBD
78.3
PSA (Ų)
0.45
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 C20H17F3N2O4S
MW 438.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.16

Literature References

PubMed DOI Target Context # Activities
21890358 10.1016/j.bmcl.2011.08.053 Rattus norvegicus 1
21890358 10.1016/j.bmcl.2011.08.053 Prostaglandin G/H synthase 1 1
21890358 10.1016/j.bmcl.2011.08.053 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine