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Compound Detail

CHEMBL2303749

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O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OO[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2303749
Phase Preclinical
Structure Type MOL
InChI Key NXNXSPPXUHVUAL-XIGLUPEJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

650.5
MW (Da)
-0.36
ALogP
19
HBA
11
HBD
319.9
PSA (Ų)
0.10
QED
3
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H22O19
MW 650.45
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness 1.56

Literature References

PubMed DOI Target Context # Activities
14592472 10.1016/j.bmcl.2003.09.018 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine