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Compound Detail

CHEMBL4090244

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COc1ccc(CC2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090244
Phase Preclinical
Structure Type MOL
InChI Key PCVSYCBVAPSXTB-IKZBQKQTSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
3.00
ALogP
6
HBA
2
HBD
79.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO5
MW 461.56
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.16

Literature References

PubMed DOI Target Context # Activities
28662966 10.1016/j.bmc.2017.06.026 Trichomonas vaginalis 1

Data from ChEMBL 36 via Core Engine