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Compound Detail

CHEMBL4175814

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COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccc(C)cc3)C=C1C(C)=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175814
Phase Preclinical
Structure Type MOL
InChI Key JVYHNLLWXDLDGO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
5.26
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO3
MW 415.53
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.11

Literature References

PubMed DOI Target Context # Activities
29324339 10.1016/j.ejmech.2017.12.084 Acetylcholinesterase 1
29324339 10.1016/j.ejmech.2017.12.084 Cholinesterase 1

Data from ChEMBL 36 via Core Engine