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Compound Detail

CHEMBL3632855

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COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]2(C)O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3632855
Phase Preclinical
Structure Type MOL
InChI Key ZAYVSCMOIFKFEU-KCXTWHPGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
5.22
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.70
QED
1
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 C27H34O5
MW 438.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 2.01

Literature References

PubMed DOI Target Context # Activities
31433188 10.1021/acs.jnatprod.9b00563 Acetylcholinesterase 2
26159481 10.1016/j.bmcl.2015.06.047 Acetylcholinesterase 1
31433188 10.1021/acs.jnatprod.9b00563 Danio rerio 1
31433188 10.1021/acs.jnatprod.9b00563 Cholinesterase 1

Data from ChEMBL 36 via Core Engine