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Compound Detail

CHEMBL4104800

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COc1ccc2oc(=O)cc(-c3ccc(S(C)(=O)=O)nc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104800
Phase Preclinical
Structure Type MOL
InChI Key ZSKGEPSXKAUMTE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.27
ALogP
6
HBA
0
HBD
86.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO5S
MW 331.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.58

Literature References

PubMed DOI Target Context # Activities
28174064 10.1016/j.bmc.2017.01.035 A549 1
28174064 10.1016/j.bmc.2017.01.035 Unchecked 1
28174064 10.1016/j.bmc.2017.01.035 No relevant target 1

Data from ChEMBL 36 via Core Engine