Standard InChI: InChI=1S/C17H16F3N5O2/c1-22-14-13(15(26)23(2)17(22)27)25-5-3-4-24(16(25)21-14)8-9-6-10(18)12(20)11(19)7-9/h6-7H,3-5,8H2,1-2H3
Standard InChI Key: MUHRBGXNPOMMBL-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
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Adenosine A2b receptor 7672 Activities
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Adenosine A3 receptor 15931 Activities
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Monoamine oxidase A 11911 Activities
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Monoamine oxidase B 8835 Activities
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Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
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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
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Properties
Molecular Weight: 379.34
Molecular Weight (Monoisotopic): 379.1256
AlogP: 1.26
#Rotatable Bonds: 2
Polar Surface Area: 65.06
Molecular Species: NEUTRAL
HBA: 7
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 2.29
CX LogD: 2.29
Aromatic Rings: 3
Heavy Atoms: 27
QED Weighted: 0.63
Np Likeness Score: -1.71
References
1.Załuski M, Schabikowski J, Schlenk M, Olejarz-Maciej A, Kubas B, Karcz T, Kuder K, Latacz G, Zygmunt M, Synak D, Hinz S, Müller CE, Kieć-Kononowicz K.. (2019) Novel multi-target directed ligands based on annelated xanthine scaffold with aromatic substituents acting on adenosine receptor and monoamine oxidase B. Synthesis, in vitro and in silico studies., 27 (7):[PMID:30808606][10.1016/j.bmc.2019.02.004]
