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Compound Detail

CHEMBL4172056

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O=[N+]([O-])OCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172056
Phase Preclinical
Structure Type MOL
InChI Key HTKIMWYSDZQQBP-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

107.1
MW (Da)
-0.81
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C2H5NO4
MW 107.06
Aromatic Rings 0
Heavy Atoms 7
NP-Likeness -0.30

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
37820326 10.1021/acs.jmedchem.3c01308 Candida albicans 2
29609121 10.1016/j.ejmech.2018.03.072 MCF7 1
29609121 10.1016/j.ejmech.2018.03.072 HepG2 1
29609121 10.1016/j.ejmech.2018.03.072 MDA-MB-231 1
37820326 10.1021/acs.jmedchem.3c01308 Nakaseomyces glabratus 1
37820326 10.1021/acs.jmedchem.3c01308 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine