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Compound Detail

CHEMBL4780555

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COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(F)cc3F)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780555
Phase Preclinical
Structure Type MOL
InChI Key ZYPBPRUPMVUKSS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
5.58
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16F2N2O3S
MW 450.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.71

Literature References

PubMed DOI Target Context # Activities
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A1 4
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2a 4
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2b 3
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 2

Data from ChEMBL 36 via Core Engine