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Compound Detail

CHEMBL4100704

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COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C#N)=C(C(C)(C)C)O2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100704
Phase Preclinical
Structure Type MOL
InChI Key DLGIHDRNZFKTHD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
4.91
ALogP
7
HBA
1
HBD
90.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO6
MW 439.51
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.35

Literature References

PubMed DOI Target Context # Activities
28803799 10.1016/j.bmc.2017.07.048 PC-3 1
28803799 10.1016/j.bmc.2017.07.048 HeLa 1

Data from ChEMBL 36 via Core Engine