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Compound Detail

CHEMBL4846538

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CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846538
Phase Preclinical
Structure Type MOL
InChI Key XBCZVEPHQZHBCN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.18
ALogP
7
HBA
2
HBD
123.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO7S
MW 437.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.54

Literature References

PubMed DOI Target Context # Activities
34279934 10.1021/acs.jmedchem.1c00890 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine