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Compound Detail

CHEMBL4162602

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COc1ccc(S(=O)(=O)Nc2nnc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162602
Phase Preclinical
Structure Type MOL
InChI Key OCYWROAKLLQYKZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
3.25
ALogP
8
HBA
2
HBD
136.6
PSA (Ų)
0.38
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 C22H20N4O6S2
MW 500.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.77

Literature References

PubMed DOI Target Context # Activities
30122040 10.1021/acs.jmedchem.8b01133 Kelch-like ECH-associated protein 1 1
30122040 10.1021/acs.jmedchem.8b01133 Keap1/Nrf2 1
30122040 10.1021/acs.jmedchem.8b01133 No relevant target 1

Data from ChEMBL 36 via Core Engine