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Compound Detail

CHEMBL1224784

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COc1cc(/C=C2/C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C3CCC2N3C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1224784
Phase Preclinical
Structure Type MOL
InChI Key NJOXYNZFHACETL-XOBNHNQQSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
4.25
ALogP
8
HBA
0
HBD
75.7
PSA (Ų)
0.50
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 C28H33NO7
MW 495.57
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.27

Literature References

PubMed DOI Target Context # Activities
20728364 10.1016/j.bmc.2010.07.063 MDA-MB-231 1
20728364 10.1016/j.bmc.2010.07.063 Unchecked 1

Data from ChEMBL 36 via Core Engine