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Compound Detail

CHEMBL4060052

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CCOC(=O)C1=C(CN2CCOCC2)NC(c2nc(CC(=O)O)cs2)=NC1c1ccc(F)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060052
Phase Preclinical
Structure Type MOL
InChI Key JQDAUNBCJAOYGF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

567.4
MW (Da)
2.91
ALogP
9
HBA
2
HBD
113.3
PSA (Ų)
0.47
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 C23H24BrFN4O5S
MW 567.44
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.55

Literature References

PubMed DOI Target Context # Activities
29381358 10.1021/acs.jmedchem.7b01914 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29381358 10.1021/acs.jmedchem.7b01914 Hepatitis B virus 1

Data from ChEMBL 36 via Core Engine