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Compound Detail

CHEMBL218158

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CC(=O)O[C@H]1C[C@@H](COC(=O)c2ccc(Br)cc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218158
Phase Preclinical
Structure Type MOL
InChI Key RCUXYQHALUHPCU-FJVUIBOGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

587.5
MW (Da)
5.45
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31BrO8
MW 587.46
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 2.06

Literature References

PubMed DOI Target Context # Activities
16945525 10.1016/j.bmcl.2006.08.051 Kappa-type opioid receptor 3

Data from ChEMBL 36 via Core Engine