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Compound Detail

CHEMBL3121730

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Cn1c(=O)c2[nH]c(Cc3ccc(OCCCN4CCOCC4)cc3)nc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121730
Phase Preclinical
Structure Type MOL
InChI Key QQSAYTSIIIDHAS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
0.65
ALogP
8
HBA
1
HBD
94.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N5O4
MW 413.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.33

Literature References

PubMed DOI Target Context # Activities
24556147 10.1016/j.ejmech.2014.01.045 Cavia porcellus 2
24556147 10.1016/j.ejmech.2014.01.045 Adenosine receptor A3 1
24556147 10.1016/j.ejmech.2014.01.045 Adenosine receptor A1 1
24556147 10.1016/j.ejmech.2014.01.045 Adenosine receptor A2b 1
24556147 10.1016/j.ejmech.2014.01.045 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine