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Compound Detail

CHEMBL111454

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CCCCCCCCCCCCCCOC(=O)C1=C(OC)[C@@H](CO)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111454
Phase Preclinical
Structure Type MOL
InChI Key KJXDKQVYJVFPAV-QGZVFWFLSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.05
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H36O6
MW 384.51
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.65

Literature References

PubMed DOI Target Context # Activities
11563920 10.1021/jm0100741 Dual specificity protein phosphatase 3 1
11563920 10.1021/jm0100741 M-phase inducer phosphatase 2 1
11563920 10.1021/jm0100741 Unchecked 1

Data from ChEMBL 36 via Core Engine