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Compound Detail

CHEMBL9857

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COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3n2C(C)OC(C)=O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9857
Phase Preclinical
Structure Type MOL
InChI Key NBCNJQSNPHDCQX-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.45
ALogP
7
HBA
0
HBD
89.3
PSA (Ų)
0.46
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 C20H23N3O4S
MW 401.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.47

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