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Compound Detail

CHEMBL550726

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

Basic Information

ChEMBL ID CHEMBL550726
Phase Preclinical
Structure Type MOL
InChI Key WGVYKIOLUMGKMZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
4.48
ALogP
6
HBA
2
HBD
97.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F3N2O5S
MW 466.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.65

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
19540759 10.1016/j.bmcl.2009.05.119 Acyl-CoA 6-desaturase 1

Data from ChEMBL 36 via Core Engine