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Compound Detail

CHEMBL4077044

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COc1c(C(C)C)ccc2c1CC[C@H]1[C@@H]3COC(=O)[C@@H]3CC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077044
Phase Preclinical
Structure Type MOL
InChI Key ACQQGTZWIHSPES-MZTCLCMBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.22
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28O3
MW 328.45
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.04

Literature References

PubMed DOI Target Context # Activities
28011223 10.1016/j.bmcl.2016.12.032 SK-OV-3 1
28011223 10.1016/j.bmcl.2016.12.032 PC-3 1
28011223 10.1016/j.bmcl.2016.12.032 A549 1

Data from ChEMBL 36 via Core Engine