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Compound Detail

CHEMBL5566677

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COc1ccc2c(c1)c[n+](CCO)c1ccc(C)cc21.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566677
Phase Preclinical
Structure Type MOL
InChI Key XRNJPLPUIGCJMY-UHFFFAOYSA-M
Parent Compound CHEMBL6069589
Active Moiety CHEMBL6069589
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
2.59
ALogP
2
HBA
1
HBD
33.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18BrNO2
MW 348.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.11

Literature References

PubMed DOI Target Context # Activities
38958057 10.1021/acs.jmedchem.4c00513 Protein phosphatase 1A 1

Data from ChEMBL 36 via Core Engine