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Compound Detail

CHEMBL4797969

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CCn1c(=O)nc(Cc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797969
Phase Preclinical
Structure Type MOL
InChI Key YSQGRHFGMJDVDB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
3.50
ALogP
6
HBA
0
HBD
66.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN3O3
MW 413.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.28

Literature References

PubMed DOI Target Context # Activities
33540044 10.1016/j.bmcl.2021.127833 P2X purinoceptor 3 1

Data from ChEMBL 36 via Core Engine