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Compound Detail

CHEMBL514857

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

Basic Information

ChEMBL ID CHEMBL514857
Phase Preclinical
Structure Type MOL
InChI Key GVHNTBMCAMRCGV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
3.23
ALogP
9
HBA
0
HBD
98.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24O9
MW 432.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.72

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