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Compound Detail

CHEMBL4170921

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COc1ccc(C(=O)CCCCc2cc[n+](Cc3cccc(Cl)c3)cc2C(N)=O)cc1OC.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170921
Phase Preclinical
Structure Type MOL
InChI Key IRFLLGLYLUTWJU-UHFFFAOYSA-N
Parent Compound CHEMBL4302137
Active Moiety CHEMBL4302137
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.0
MW (Da)
4.39
ALogP
4
HBA
1
HBD
82.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28BrClN2O4
MW 547.88
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.47

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