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Compound Detail

CHEMBL3261717

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COc1ccc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261717
Phase Preclinical
Structure Type MOL
InChI Key OXXFTSRJZXFRGB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.54
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30O5
MW 398.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.18

Literature References

PubMed DOI Target Context # Activities
24717154 10.1016/j.bmcl.2014.03.047 NCI-H460 1
24717154 10.1016/j.bmcl.2014.03.047 SW-620 1
24717154 10.1016/j.bmcl.2014.03.047 ASPC1 1
24717154 10.1016/j.bmcl.2014.03.047 MDA-MB-231 1
24717154 10.1016/j.bmcl.2014.03.047 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine