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Compound Detail

CHEMBL4799865

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]1(C[C@@H]3O[C@H]2C[C@H]3[C@H](O[C@@H]4[C@@H](OC)OCCN43)[C@H](C)O2)OC(=O)OCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799865
Phase Preclinical
Structure Type MOL
InChI Key UNDSKBCDZQSPBO-BIBQQRTMSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

667.6
MW (Da)
1.89
ALogP
15
HBA
2
HBD
185.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H33NO14
MW 667.62
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 1.33

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