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Compound Detail

CHEMBL355161

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C=C1C(/C=C/C(=O)OC(C)(C)C)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355161
Phase Preclinical
Structure Type MOL
InChI Key ZRXMEJBPOXQTDQ-RWSBCFMWSA-M
Parent Compound CHEMBL1207160
Active Moiety CHEMBL1207160
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
1.81
ALogP
7
HBA
1
HBD
130.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N2NaO7S
MW 466.45
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.16

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
10853646 10.1016/s0960-894x(00)00098-6 Beta-lactamase class C 2
10853646 10.1016/s0960-894x(00)00098-6 Beta-lactamase TEM 1
10853646 10.1016/s0960-894x(00)00098-6 Beta-lactamase 1

Data from ChEMBL 36 via Core Engine