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Compound Detail

CHEMBL4874125

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874125
Phase Preclinical
Structure Type MOL
InChI Key ZMFUAABNHDNWCY-CJQKZJOGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

730.7
MW (Da)
2.21
ALogP
17
HBA
1
HBD
207.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H38O17
MW 730.67
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness 1.63

Literature References

PubMed DOI Target Context # Activities
32992133 10.1016/j.ejmech.2020.112830 A549 1
32992133 10.1016/j.ejmech.2020.112830 MCF7 1
32992133 10.1016/j.ejmech.2020.112830 SW480 1
32992133 10.1016/j.ejmech.2020.112830 SMMC-7721 1
32992133 10.1016/j.ejmech.2020.112830 HL-60 1

Data from ChEMBL 36 via Core Engine