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Compound Detail

CHEMBL4092123

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CNC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(OC)c(OC)cc2C1=O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092123
Phase Preclinical
Structure Type MOL
InChI Key GRJUIWNVPSVOMY-UHFFFAOYSA-N
Parent Compound CHEMBL4117717
Active Moiety CHEMBL4117717
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
3.31
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29BrN2O4
MW 525.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.11

Literature References

PubMed DOI Target Context # Activities
28613859 10.1021/acs.jmedchem.7b00702 Acetylcholinesterase 2
28613859 10.1021/acs.jmedchem.7b00702 Cholinesterase 1

Data from ChEMBL 36 via Core Engine