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Compound Detail

CHEMBL3961576

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COc1ccc(S(=O)(=O)NN(C(=O)Oc2ccccc2OC)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3961576
Phase Preclinical
Structure Type MOL
InChI Key VLQUNHYJVZXCED-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.60
ALogP
6
HBA
1
HBD
94.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O6S
MW 428.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.73

Literature References

PubMed DOI Target Context # Activities
27720548 10.1016/j.bmcl.2016.09.070 Prostaglandin E synthase 3
27720548 10.1016/j.bmcl.2016.09.070 Mus musculus 1
27720548 10.1016/j.bmcl.2016.09.070 Prostaglandin G/H synthase 1 1
27720548 10.1016/j.bmcl.2016.09.070 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine