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Compound Detail

CHEMBL4162121

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CCC[n+]1ccc(CC2CCc3cc(OC)ccc3C2=O)c(C(C)=O)c1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162121
Phase Preclinical
Structure Type MOL
InChI Key MGVWOUPGMSMZOC-UHFFFAOYSA-M
Parent Compound CHEMBL4300890
Active Moiety CHEMBL4300890
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.58
ALogP
3
HBA
0
HBD
47.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26INO3
MW 479.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.52

Literature References

PubMed DOI Target Context # Activities
29324339 10.1016/j.ejmech.2017.12.084 Acetylcholinesterase 2
29324339 10.1016/j.ejmech.2017.12.084 Cholinesterase 1

Data from ChEMBL 36 via Core Engine