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Compound Detail

CHEMBL495117

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CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(/C=C/C(=O)O)cc4)ccc3O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495117
Phase Preclinical
Structure Type MOL
InChI Key IQDBQJPXQJMWEH-VGOFMYFVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
7.17
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30O3
MW 426.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.67

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