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Compound Detail

CHEMBL4085243

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COc1ccc(C2=C(C#N)CC(c3ccc(OC)c(O)c3)(c3cc(OC)c(OC)c(OC)c3)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085243
Phase Preclinical
Structure Type MOL
InChI Key JVIRUZRRJPIWML-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

489.5
MW (Da)
5.03
ALogP
8
HBA
1
HBD
99.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO7
MW 489.52
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.32

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