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Compound Detail

CHEMBL4088110

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Nc1nc(-c2ccc(OCC3CCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088110
Phase Preclinical
Structure Type MOL
InChI Key CLOFKOKZAFUMGN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.31
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.57
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 C22H21N5O2
MW 387.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.14

Literature References

PubMed DOI Target Context # Activities
28590753 10.1021/acs.jmedchem.7b00457 Adenosine receptor A3 1
28590753 10.1021/acs.jmedchem.7b00457 Adenosine receptor A2a 1
28590753 10.1021/acs.jmedchem.7b00457 Adenosine receptor A1 1
28590753 10.1021/acs.jmedchem.7b00457 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine