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Compound Detail

CHEMBL3594189

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C[C@@H]1C(=O)O[C@H]2C[C@H](C)C(C(=O)O)=CC[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3594189
Phase Preclinical
Structure Type MOL
InChI Key APKHNFGELYOESS-MFDQJXRNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
1.60
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H16O4
MW 224.26
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 2.38

Literature References

PubMed DOI Target Context # Activities
26110443 10.1021/np500951s NON-PROTEIN TARGET 2
26110443 10.1021/np500951s Coxsackievirus B3 1

Data from ChEMBL 36 via Core Engine