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Compound Detail

CHEMBL4127442

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COC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127442
Phase Preclinical
Structure Type MOL
InChI Key ISLYVROQSJYFAZ-KRWDZBQOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.8
MW (Da)
2.73
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.83
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 C17H15ClO6
MW 350.75
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.48

Literature References

PubMed DOI Target Context # Activities
28409637 10.1021/acs.jnatprod.6b01069 MCF7 1
28409637 10.1021/acs.jnatprod.6b01069 HT-29 1

Data from ChEMBL 36 via Core Engine