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Compound Detail

CHEMBL3416801

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416801
Phase Preclinical
Structure Type MOL
InChI Key VOMVVKGMVNIXGH-GRXQJBFDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
-0.51
ALogP
11
HBA
4
HBD
154.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N8O4
MW 468.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.42

Literature References

PubMed DOI Target Context # Activities
25780876 10.1021/acs.jmedchem.5b00215 Adenosine receptor A2a 4
25780876 10.1021/acs.jmedchem.5b00215 Adenosine receptor A1 2
25780876 10.1021/acs.jmedchem.5b00215 Adenosine receptor A2b 2
25780876 10.1021/acs.jmedchem.5b00215 Adenosine receptor A3 2

Data from ChEMBL 36 via Core Engine