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Compound Detail

CHEMBL456769

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O=C(O)CC1=C/C(=C\c2ccc3nccnc3c2)c2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456769
Phase Preclinical
Structure Type MOL
InChI Key KKLVWUGQXKYUGT-NTUHNPAUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
4.18
ALogP
3
HBA
1
HBD
63.1
PSA (Ų)
0.78
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 C20H13FN2O2
MW 332.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.26

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