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Compound Detail

CHEMBL516618

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COCCOCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516618
Phase Preclinical
Structure Type MOL
InChI Key QIFYHTFCRMVLIO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
6.67
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34O5
MW 486.61
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.01

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