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Compound Detail

CHEMBL3827544

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Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCCC3)cc2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827544
Phase Preclinical
Structure Type MOL
InChI Key YZUNMCDJGDQNBM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
1.36
ALogP
9
HBA
0
HBD
77.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N6O3
MW 452.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.40

Literature References

PubMed DOI Target Context # Activities
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A1 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2a 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2b 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A3 4

Data from ChEMBL 36 via Core Engine