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Compound Detail

CHEMBL2391841

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COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3cccnc3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391841
Phase Preclinical
Structure Type MOL
InChI Key OGFOEXOGICQACP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.70
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17N3O3S
MW 415.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.48

Literature References

PubMed DOI Target Context # Activities
23685887 10.1016/j.ejmech.2013.03.020 Unchecked 2
23685887 10.1016/j.ejmech.2013.03.020 Adenosine receptor A3 1
23685887 10.1016/j.ejmech.2013.03.020 Adenosine receptor A2b 1
23685887 10.1016/j.ejmech.2013.03.020 Adenosine receptor A2a 1
23685887 10.1016/j.ejmech.2013.03.020 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine