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Compound Detail

CHEMBL3093217

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COc1ccc(CN2CCN(C(=O)CN3CCCn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093217
Phase Preclinical
Structure Type MOL
InChI Key BMCSVQCKWOUDJS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
0.00
ALogP
10
HBA
0
HBD
97.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N7O4
MW 481.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.58

Literature References

PubMed DOI Target Context # Activities
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 3
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 3
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] B 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A3 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2b 2
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine