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Compound Detail

CHEMBL4089835

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COc1ccccc1/C=C1\C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089835
Phase Preclinical
Structure Type MOL
InChI Key NCHVMDDVVOFMIE-BBWRIMMGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
3.23
ALogP
6
HBA
2
HBD
79.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29NO5
MW 459.54
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.92

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