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Compound Detail

CHEMBL5562250

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COc1cc2c[n+](CCO)c3ccc(F)cc3c2cc1-c1ccc(NC(=O)OC(C)(C)C)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562250
Phase Preclinical
Structure Type MOL
InChI Key CBTDIVUFYCZIHO-UHFFFAOYSA-N
Parent Compound CHEMBL6069633
Active Moiety CHEMBL6069633
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
5.43
ALogP
4
HBA
2
HBD
71.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28BrFN2O4
MW 543.43
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.44

Literature References

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

Data from ChEMBL 36 via Core Engine