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Compound Detail

CHEMBL199717

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)c4ccc(C(=O)OCC)cc4)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199717
Phase Preclinical
Structure Type MOL
InChI Key LJMNBDGJENVPGX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
3.81
ALogP
9
HBA
1
HBD
125.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O6
MW 518.57
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.91

Literature References

PubMed DOI Target Context # Activities
16392813 10.1021/jm0506221 Adenosine receptor A2b 5
16392813 10.1021/jm0506221 Adenosine receptor A2a 5
16392813 10.1021/jm0506221 Adenosine receptor A1 2
16392813 10.1021/jm0506221 Adenosine receptor A3 2
16392813 10.1021/jm0506221 Adenosine A2 receptor 1
16392813 10.1021/jm0506221 Adenosine receptors; A2b & A3 1
16392813 10.1021/jm0506221 Adenosine receptors; A1 & A2b 1

Data from ChEMBL 36 via Core Engine