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Compound Detail

CHEMBL401665

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CCO[C@@]12COc3cc(O)ccc3[C@@H]1Oc1cc(OC)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401665
Phase Preclinical
Structure Type MOL
InChI Key XLMJRHLKCZWROJ-ZWKOTPCHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.16
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H18O5
MW 314.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.60

Literature References

PubMed DOI Target Context # Activities
18440233 10.1016/j.bmc.2008.04.016 NON-PROTEIN TARGET 3
17950610 10.1016/j.bmc.2007.10.004 PANC-1 1
18440233 10.1016/j.bmc.2008.04.016 A549 1
18440233 10.1016/j.bmc.2008.04.016 HeLa 1
18440233 10.1016/j.bmc.2008.04.016 HT-1080 1

Data from ChEMBL 36 via Core Engine