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Compound Detail

CHEMBL242158

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COc1cc(CC(=O)O)ccc1OCCCOc1ccc(CC(=O)N(C)CCc2ccc(Br)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242158
Phase Preclinical
Structure Type MOL
InChI Key LMPIMRCCMVOYJH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

570.5
MW (Da)
5.18
ALogP
5
HBA
1
HBD
85.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32BrNO6
MW 570.48
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.65

Literature References

PubMed DOI Target Context # Activities
17448575 10.1016/j.ejmech.2007.01.014 Mus musculus 5
17448575 10.1016/j.ejmech.2007.01.014 No relevant target 2
17448575 10.1016/j.ejmech.2007.01.014 NON-PROTEIN TARGET 1
17448575 10.1016/j.ejmech.2007.01.014 Leukotriene B4 receptor 1
17448575 10.1016/j.ejmech.2007.01.014 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine