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Compound Detail

CHEMBL401053

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CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(C#CC(=O)O)ccc3OC(F)(F)F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401053
Phase Preclinical
Structure Type MOL
InChI Key FIAHFNJVIGTRJF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
5.03
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.67
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 C24H22F3NO4
MW 445.44
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.16

Literature References

PubMed DOI Target Context # Activities
17490875 10.1016/j.bmcl.2007.01.049 Unchecked 1
17490875 10.1016/j.bmcl.2007.01.049 Retinoic acid receptor RXR-alpha 1

Data from ChEMBL 36 via Core Engine