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Compound Detail

CHEMBL276437

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CC(OC(=O)c1ccccc1)n1c([S+]([O-])Cc2ccccn2)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276437
Phase Preclinical
Structure Type MOL
InChI Key XNXLQABJKJXONG-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.11
ALogP
6
HBA
0
HBD
80.1
PSA (Ų)
0.36
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 C22H19N3O3S
MW 405.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.84

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
1848293 10.1021/jm00107a026 Potassium-transporting ATPase 3
1848293 10.1021/jm00107a026 Oryctolagus cuniculus 2

Data from ChEMBL 36 via Core Engine