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Compound Detail

CHEMBL4758024

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COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1Cc1cn(CC(C)(C)O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758024
Phase Preclinical
Structure Type MOL
InChI Key VJOBAVYSFGIVRS-YADHBBJMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

631.5
MW (Da)
3.58
ALogP
12
HBA
1
HBD
126.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31BrN4O8
MW 631.48
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.36

Literature References

PubMed DOI Target Context # Activities
32784088 10.1016/j.bmcl.2020.127489 Tubulin beta 1
32784088 10.1016/j.bmcl.2020.127489 MCF7 1

Data from ChEMBL 36 via Core Engine