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Compound Detail

CHEMBL475678

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COc1cc(COC(=O)CCC(=O)O)c(-c2cc3c(cc2COC(=O)CCC(=O)O)OCO3)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475678
Phase Preclinical
Structure Type MOL
InChI Key QTERKZOWBATMDD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

548.5
MW (Da)
2.92
ALogP
11
HBA
2
HBD
173.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O13
MW 548.50
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.51

Literature References

PubMed DOI Target Context # Activities
18782668 10.1016/j.bmcl.2008.08.050 DU-145 1
18782668 10.1016/j.bmcl.2008.08.050 A549 1
18782668 10.1016/j.bmcl.2008.08.050 KB 1
18782668 10.1016/j.bmcl.2008.08.050 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine