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Compound Detail

CHEMBL269173

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COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3n2CCN2CCOCC2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269173
Phase Preclinical
Structure Type MOL
InChI Key ZBOAVKJLHNIWDW-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
2.70
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O3S
MW 428.56
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.20

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