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Compound Detail

CHEMBL459492

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O=C(O)c1ccc2cc(-c3ccc(O)c([C@H]4CCC5CCCC[C@H]5C4)c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459492
Phase Preclinical
Structure Type MOL
InChI Key KSIXWQINPZPMLI-YHZILDOVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
6.98
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28O3
MW 400.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.61

Literature References

PubMed DOI Target Context # Activities
18759424 10.1021/jm800456k Unchecked 2
18759424 10.1021/jm800456k MDA-MB-231 2
18759424 10.1021/jm800456k ADMET 2

Data from ChEMBL 36 via Core Engine