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Compound Detail

CHEMBL4128559

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COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(CO)cc3)C2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128559
Phase Preclinical
Structure Type MOL
InChI Key UQDDVQKRFRBKKF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.97
ALogP
5
HBA
2
HBD
87.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21NO5
MW 415.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.68

Literature References

PubMed DOI Target Context # Activities
29805055 10.1016/j.bmcl.2017.04.060 P2X purinoceptor 3 1

Data from ChEMBL 36 via Core Engine