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Compound Detail

CHEMBL9829

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CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2CSc2ccccc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9829
Phase Preclinical
Structure Type MOL
InChI Key UNPUZXGPMVPVOV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.7
MW (Da)
5.91
ALogP
6
HBA
0
HBD
53.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3OS3
MW 453.66
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.03

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