Standard InChI: InChI=1S/C18H27N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17?/m0/s1
Standard InChI Key: VHMUQIWMOXQFBP-JVCSGSNQSA-N
Associated Targets(Human)
Adenosine A2 receptor 1064 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Adenosine receptors; A1 & A2 188 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Adenosine A2 receptor 1828 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Adenosine receptors; A1 & A2 886 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Adenosine A1 receptor 540 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 393.44
Molecular Weight (Monoisotopic): 393.2012
AlogP: 0.37
#Rotatable Bonds: 6
Polar Surface Area: 148.77
Molecular Species: NEUTRAL
HBA: 10
HBD: 4
#RO5 Violations: 0
HBA (Lipinski): 10
HBD (Lipinski): 5
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.45
CX Basic pKa: 4.22
CX LogP: 0.91
CX LogD: 0.91
Aromatic Rings: 2
Heavy Atoms: 28
QED Weighted: 0.55
Np Likeness Score: 0.72
References
1.Ueeda M, Thompson RD, Arroyo LH, Olsson RA.. (1991) 2-Alkoxyadenosines: potent and selective agonists at the coronary artery A2 adenosine receptor., 34 (4):[PMID:2016707][10.1021/jm00108a014]
2.Jacobson KA, van Galen PJ, Williams M.. (1992) Adenosine receptors: pharmacology, structure-activity relationships, and therapeutic potential., 35 (3):[PMID:1738138][10.1021/jm00081a001]
