Standard InChI: InChI=1S/C21H25N5O3/c1-23-19-18(20(27)24(2)21(23)28)26-10-9-25(12-17(26)22-19)14-7-8-15-13(11-14)5-4-6-16(15)29-3/h4-6,14H,7-12H2,1-3H3/t14-/m0/s1
Standard InChI Key: DYAFWGMDXBEDQU-AWEZNQCLSA-N
Associated Targets(Human)
Monoamine oxidase B 8835 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Monoamine oxidase A 11911 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Adenosine A2b receptor 7672 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Adenosine A3 receptor 15931 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 A2a receptor 3360 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: Unknown
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: 395.46
Molecular Weight (Monoisotopic): 395.1957
AlogP: 0.82
#Rotatable Bonds: 2
Polar Surface Area: 74.29
Molecular Species: NEUTRAL
HBA: 8
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 6.51
CX LogP: 1.70
CX LogD: 1.64
Aromatic Rings: 3
Heavy Atoms: 29
QED Weighted: 0.64
Np Likeness Score: -0.65
References
1.Brunschweiger A, Koch P, Schlenk M, Rafehi M, Radjainia H, Küppers P, Hinz S, Pineda F, Wiese M, Hockemeyer J, Heer J, Denonne F, Müller CE.. (2016) 8-Substituted 1,3-dimethyltetrahydropyrazino[2,1-f]purinediones: Water-soluble adenosine receptor antagonists and monoamine oxidase B inhibitors., 24 (21):[PMID:27658798][10.1016/j.bmc.2016.09.003]
