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Compound Detail

CHEMBL426094

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CC(=O)O[C@H]1C[C@@H](C(=O)NC2CC2)[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 CHEMBL426094
Phase Preclinical
Structure Type MOL
InChI Key HUQGTFWUSCBZGA-BYDLNXCSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
3.11
ALogP
7
HBA
1
HBD
111.9
PSA (Ų)
0.69
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 C25H31NO7
MW 457.52
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 2.36

Literature References

PubMed DOI Target Context # Activities
16051487 10.1016/j.bmcl.2005.06.092 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine