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Compound Detail

CHEMBL4538046

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COc1cc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(OC)cc5c24)CCc2cc(OC)c(OC)cc2-3)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538046
Phase Preclinical
Structure Type MOL
InChI Key IBAIRMDJFUFDDE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

595.6
MW (Da)
4.56
ALogP
11
HBA
2
HBD
155.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H25NO11S
MW 595.58
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness 0.76

Literature References

PubMed DOI Target Context # Activities
31306000 10.1021/acs.jnatprod.9b00493 HCT-116 1

Data from ChEMBL 36 via Core Engine