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Compound Detail

CHEMBL2171332

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COc1cc(/C=C/C(=O)O)ccc1OCCCCCCO[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171332
Phase Preclinical
Structure Type MOL
InChI Key ZEDVBWFTUWXMCH-VQHVLOKHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
2.94
ALogP
6
HBA
1
HBD
108.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21NO7
MW 339.34
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.02

Literature References

PubMed DOI Target Context # Activities
22512543 10.1021/jm300106z Acetylcholinesterase 1
22512543 10.1021/jm300106z No relevant target 1
22512543 10.1021/jm300106z Cholinesterase 1

Data from ChEMBL 36 via Core Engine