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Compound Detail

CHEMBL268465

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CCOC(C)n1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268465
Phase Preclinical
Structure Type MOL
InChI Key VYXDDSWGPLBVOZ-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
4.71
ALogP
6
HBA
0
HBD
63.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O2S2
MW 403.57
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
1848293 10.1021/jm00107a026 Potassium-transporting ATPase 2
1848293 10.1021/jm00107a026 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine