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Compound Detail

CHEMBL3236086

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COc1cc(NC(=O)/C=C/c2c(Cl)cccc2[N+](=O)[O-])cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3236086
Phase Preclinical
Structure Type MOL
InChI Key LSIXTFOHAVNAHI-BQYQJAHWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.8
MW (Da)
3.93
ALogP
6
HBA
1
HBD
99.9
PSA (Ų)
0.44
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 C18H17ClN2O6
MW 392.80
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.08

Literature References

PubMed DOI Target Context # Activities
24675179 10.1016/j.ejmech.2014.03.015 Acetylcholinesterase 1
24675179 10.1016/j.ejmech.2014.03.015 Cholinesterase 1

Data from ChEMBL 36 via Core Engine