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Compound Detail

CHEMBL4086595

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COc1ccc(/C=C/[C@H]2CC=CC(=O)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086595
Phase Preclinical
Structure Type MOL
InChI Key OQUNGMASRRVTIG-UTSBKAFOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.58
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14O3
MW 230.26
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 2.02

Literature References

PubMed DOI Target Context # Activities
28214230 10.1016/j.bmc.2017.02.004 Unchecked 6
28214230 10.1016/j.bmc.2017.02.004 A549 1
28214230 10.1016/j.bmc.2017.02.004 MCF7 1
28214230 10.1016/j.bmc.2017.02.004 HBL-100 1
28214230 10.1016/j.bmc.2017.02.004 Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine