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Compound Detail

CHEMBL2087636

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COc1cccc(CC(=O)NCC2=N[C@H](C(=O)O)CS2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087636
Phase Preclinical
Structure Type MOL
InChI Key VOAIWILVTKUYGK-NSHDSACASA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
0.95
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O4S
MW 308.36
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.56

Literature References

PubMed DOI Target Context # Activities
22921080 10.1016/j.bmcl.2012.08.012 Beta-lactamase 1
22921080 10.1016/j.bmcl.2012.08.012 Beta-lactamase II 1

Data from ChEMBL 36 via Core Engine