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Compound Detail

CHEMBL1095747

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COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(CCc4ccccc4)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095747
Phase Preclinical
Structure Type MOL
InChI Key FOHWYCWAJRLLBM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
5.39
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N6O2
MW 464.53
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.33

Literature References

PubMed DOI Target Context # Activities
20408530 10.1021/jm901785w Adenosine receptor A3 1
20408530 10.1021/jm901785w Adenosine receptor A1 1
20408530 10.1021/jm901785w Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine