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Compound Detail

CHEMBL560193

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COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCC(O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560193
Phase Preclinical
Structure Type MOL
InChI Key MMVYJGYLHCYZFK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
3.75
ALogP
7
HBA
3
HBD
100.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N2O5S
MW 482.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.31

Literature References

PubMed DOI Target Context # Activities
19540759 10.1016/j.bmcl.2009.05.119 Acyl-CoA desaturase 1 1
19540759 10.1016/j.bmcl.2009.05.119 Stearoyl-CoA desaturase 1

Data from ChEMBL 36 via Core Engine