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Compound Detail

CHEMBL2391848

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COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391848
Phase Preclinical
Structure Type MOL
InChI Key RJQNKCLRGAZXPX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
6.20
ALogP
8
HBA
2
HBD
103.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N5O2S2
MW 513.65
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.70

Literature References

PubMed DOI Target Context # Activities
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