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Compound Detail

CHEMBL2313029

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COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313029
Phase Preclinical
Structure Type MOL
InChI Key AYEDECSNAPXAEL-DXKBKAGUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
0.42
ALogP
9
HBA
6
HBD
154.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO8
MW 419.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.61

Literature References

PubMed DOI Target Context # Activities
23177726 10.1016/j.bmc.2012.10.044 KB 1

Data from ChEMBL 36 via Core Engine