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Compound Detail

CHEMBL1935771

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Cn1ncc2nc(N3CCN(c4ccccc4)CC3)n3nc(-c4ccco4)nc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1935771
Phase Preclinical
Structure Type MOL
InChI Key TUNDWJHORKLNNE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.60
ALogP
9
HBA
0
HBD
80.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N8O
MW 400.45
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.92

Literature References

PubMed DOI Target Context # Activities
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A3 3
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A1 2
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A2a 2
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine