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Compound Detail

CHEMBL4126198

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

Basic Information

ChEMBL ID CHEMBL4126198
Phase Preclinical
Structure Type MOL
InChI Key IPEKPYCGZGSYKI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
4.18
ALogP
5
HBA
2
HBD
104.1
PSA (Ų)
0.57
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 C25H19NO6
MW 429.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.73

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