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Compound Detail

CHEMBL549368

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COc1ccc([C@@H]2C[C@@H](O)[C@@]3(O)c4c(OC)cc(OC)cc4O[C@@]23c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL549368
Phase Preclinical
Structure Type MOL
InChI Key FXIVRQSTASAPGO-HCBGRYSISA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.74
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26O6
MW 434.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 1.52

Literature References

PubMed DOI Target Context # Activities
19655762 10.1021/jm900365v MCF7 2
19655762 10.1021/jm900365v KB 1
19655762 10.1021/jm900365v HCT-116 1
19655762 10.1021/jm900365v HL-60 1
19655762 10.1021/jm900365v HCT-15 1
19655762 10.1021/jm900365v HepG2 1
19655762 10.1021/jm900365v ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine