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Compound Detail

CHEMBL4213706

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C=C1C[C@@H]2[C@](C)(C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]32C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213706
Phase Preclinical
Structure Type MOL
InChI Key GTEJJXOFLPCZGJ-DJFMQIRFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
3.04
ALogP
8
HBA
1
HBD
124.0
PSA (Ų)
0.35
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 C26H32O8
MW 472.53
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.57

Literature References

PubMed DOI Target Context # Activities
30207465 10.1021/acs.jnatprod.7b01050 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine