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Compound Detail

CHEMBL4777727

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777727
Phase Preclinical
Structure Type MOL
InChI Key SLURUCSFDHKXFR-WWMWMSKMSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

641.6
MW (Da)
0.71
ALogP
14
HBA
4
HBD
190.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35NO13
MW 641.63
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 1.57

Activity Summary

EC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
33127540 10.1016/j.bmcl.2020.127640 MES-SA 1
33127540 10.1016/j.bmcl.2020.127640 MES-SA/Dx5 1
33127540 10.1016/j.bmcl.2020.127640 HEK-293T 1

Data from ChEMBL 36 via Core Engine