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Compound Detail

CHEMBL226679

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COc1c(OC)c(OC)c2c(=O)c(-c3ccc(-c4c(C)oc5c(CC(C)C)c(OC)c(OC)c(OC)c5c4=O)cc3)c(C)oc2c1CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226679
Phase Preclinical
Structure Type MOL
InChI Key KMWSXOBGVQSBOB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

686.8
MW (Da)
8.30
ALogP
10
HBA
0
HBD
115.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H46O10
MW 686.80
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness 0.42

Literature References

PubMed DOI Target Context # Activities
17552510 10.1021/jm070383c MDA-MB-231 1
17552510 10.1021/jm070383c Apoptosis regulator Bcl-2 1
17552510 10.1021/jm070383c Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine