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Compound Detail

CHEMBL450921

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O=C(O)CC1=C/C(=C\c2ccc(C(=O)O)cc2)c2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450921
Phase Preclinical
Structure Type MOL
InChI Key ZKMYIZMNTQPMDC-NTUHNPAUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
3.94
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13FO4
MW 324.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.04

Literature References

PubMed DOI Target Context # Activities
18665581 10.1021/jm700969c Peroxisome proliferator-activated receptor gamma 2
18665581 10.1021/jm700969c Prostaglandin G/H synthase 1 1
18665581 10.1021/jm700969c Prostaglandin G/H synthase 2 1
22263894 10.1021/jm201528b Prostaglandin G/H synthase 1 1
22263894 10.1021/jm201528b Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine