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Compound Detail

CHEMBL4294684

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CC(=O)OCC1(COC(C)=O)OC(=O)C(c2ccc(Br)cc2)=C1c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294684
Phase Preclinical
Structure Type MOL
InChI Key KSYRCMNZCOQAET-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

473.3
MW (Da)
4.09
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21BrO6
MW 473.32
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.34

Literature References

PubMed DOI Target Context # Activities
29223099 10.1016/j.ejmech.2017.11.078 Staphylococcus aureus 4
29223099 10.1016/j.ejmech.2017.11.078 Klebsiella pneumoniae 4
29223099 10.1016/j.ejmech.2017.11.078 TERT-RPE1 2
29223099 10.1016/j.ejmech.2017.11.078 K562 2
29223099 10.1016/j.ejmech.2017.11.078 HL-60 2
29223099 10.1016/j.ejmech.2017.11.078 PC-3 2
29223099 10.1016/j.ejmech.2017.11.078 HepG2 2
29223099 10.1016/j.ejmech.2017.11.078 Staphylococcus epidermidis 2
29223099 10.1016/j.ejmech.2017.11.078 Enterococcus sp. 2
29223099 10.1016/j.ejmech.2017.11.078 Escherichia coli 2
29223099 10.1016/j.ejmech.2017.11.078 Pseudomonas aeruginosa 2
29223099 10.1016/j.ejmech.2017.11.078 BJ 1
29223099 10.1016/j.ejmech.2017.11.078 MCF7 1

Data from ChEMBL 36 via Core Engine