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Compound Detail

CHEMBL400428

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COc1cc2c(CC(=O)OCc3ccccc3)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400428
Phase Preclinical
Structure Type MOL
InChI Key JKSQJMRKNPBBNI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
6.24
ALogP
5
HBA
0
HBD
57.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21Cl2NO4
MW 482.36
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.77

Literature References

PubMed DOI Target Context # Activities
17994684 10.1021/jm0611861 Prostaglandin G/H synthase 1 2
17994684 10.1021/jm0611861 Prostaglandin G/H synthase 2 2

Data from ChEMBL 36 via Core Engine