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Compound Detail

CHEMBL339355

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COC(=O)c1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339355
Phase Preclinical
Structure Type MOL
InChI Key ZPYYXJDXENXGSA-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.60
ALogP
7
HBA
0
HBD
99.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18O7S
MW 414.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.21

Literature References

PubMed DOI Target Context # Activities
15239665 10.1021/jm049882t Prostaglandin G/H synthase 1 1
15239665 10.1021/jm049882t Prostaglandin G/H synthase 2 1
15239665 10.1021/jm049882t Cyclooxygenase 1
15239665 10.1021/jm049882t Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine