Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1085997

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(N2CCOCC2)c2cc(C(=O)Nc3ccncc3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085997
Phase Preclinical
Structure Type MOL
InChI Key RTNCIBXPIAXFTL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.93
ALogP
6
HBA
1
HBD
76.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4
MW 353.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.43

Pharmacokinetic Data

Parameter Value Units Species
CL 7.167 mL.min-1.kg-1 Callithrix jacchus

Literature References

PubMed DOI Target Context # Activities
20483600 10.1016/j.bmcl.2010.04.058 Adenosine receptor A2a 2
24164628 10.1021/jm4011669 Adenosine receptor A2a 2
20483600 10.1016/j.bmcl.2010.04.058 Mus musculus 1
20483600 10.1016/j.bmcl.2010.04.058 ADMET 1
20483600 10.1016/j.bmcl.2010.04.058 No relevant target 1
20483600 10.1016/j.bmcl.2010.04.058 Adenosine receptor A1 1
20483600 10.1016/j.bmcl.2010.04.058 Adenosine receptor A2b 1
24164628 10.1021/jm4011669 Adenosine receptor A3 1
24164628 10.1021/jm4011669 Adenosine receptor A2b 1
24164628 10.1021/jm4011669 Adenosine receptor A1 1
24164628 10.1021/jm4011669 Mus musculus 1

Data from ChEMBL 36 via Core Engine