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Compound Detail

CHEMBL264937

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CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCC(c5ccccc5)(c5ccccc5)CC4)cc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264937
Phase Preclinical
Structure Type MOL
InChI Key PQGFYLALPAFRFB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

604.8
MW (Da)
5.87
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H40N4O4
MW 604.75
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -0.70

Literature References

PubMed DOI Target Context # Activities
18226909 10.1016/j.bmc.2008.01.002 Adenosine receptor A1 1
18226909 10.1016/j.bmc.2008.01.002 Adenosine receptor A3 1
18226909 10.1016/j.bmc.2008.01.002 Unchecked 1
18226909 10.1016/j.bmc.2008.01.002 Adenosine receptor A2b 1
18226909 10.1016/j.bmc.2008.01.002 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine