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Compound Detail

CHEMBL4160703

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COc1ccc(S(=O)(=O)N(CC=CCN(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)CC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160703
Phase Preclinical
Structure Type MOL
InChI Key RARSDEHOXJSPFK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
1.11
ALogP
8
HBA
2
HBD
167.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O10S2
MW 542.59
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.52

Literature References

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

Data from ChEMBL 36 via Core Engine