Standard InChI: InChI=1S/C17H19N5/c1-22-16(12-7-3-2-4-8-12)21-14-15(18-11-19-17(14)22)20-13-9-5-6-10-13/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,18,19,20)
Standard InChI Key: DZCYRAQDBABOGP-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
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Adenosine receptors; A1 & A3 1051 Activities
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Adenosine A3 receptor 15931 Activities
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Adenosine A2b receptor 7672 Activities
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Adenosine A2a receptor 16305 Activities
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Associated Targets(non-human)
Adenosine A1 receptor 162 Activities
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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
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Properties
Molecular Weight: 293.37
Molecular Weight (Monoisotopic): 293.1640
AlogP: 3.38
#Rotatable Bonds: 3
Polar Surface Area: 55.63
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 3.48
CX LogP: 3.37
CX LogD: 3.37
Aromatic Rings: 3
Heavy Atoms: 22
QED Weighted: 0.80
Np Likeness Score: -0.99
References
1.Lambertucci C, Marucci G, Dal Ben D, Buccioni M, Spinaci A, Kachler S, Klotz KN, Volpini R.. (2018) New potent and selective A1 adenosine receptor antagonists as potential tools for the treatment of gastrointestinal diseases., 151 [PMID:29614417][10.1016/j.ejmech.2018.03.067]
