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Compound Detail

CHEMBL559812

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Cc1c(-c2ccc(S(C)(=O)=O)cc2)nc(NC2CCCCC2)nc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559812
Phase Preclinical
Structure Type MOL
InChI Key BALFQEDEMVBSPI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.62
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.79
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 C19H22F3N3O2S
MW 413.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.30

Literature References

PubMed DOI Target Context # Activities
19520573 10.1016/j.bmcl.2009.02.085 Unchecked 1
19520573 10.1016/j.bmcl.2009.02.085 Prostaglandin G/H synthase 1 1
19520573 10.1016/j.bmcl.2009.02.085 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine