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Compound Detail

CHEMBL3828341

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Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828341
Phase Preclinical
Structure Type MOL
InChI Key WHRYIORRSXRLRT-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
1.45
ALogP
9
HBA
0
HBD
77.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N6O3
MW 424.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.72

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