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Compound Detail

CHEMBL2391838

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Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)[nH]c(=O)c2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391838
Phase Preclinical
Structure Type MOL
InChI Key LSVXWXUOGPINSV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
5.24
ALogP
7
HBA
2
HBD
100.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N4O3S2
MW 448.53
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -2.00

Literature References

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

Data from ChEMBL 36 via Core Engine