Standard InChI: InChI=1S/C16H15ClF3N3O4/c17-12-13(22-15(21)23-14(12)24)9-1-2-10(11(5-9)27-16(18,19)20)26-7-8-3-4-25-6-8/h1-2,5,8H,3-4,6-7H2,(H3,21,22,23,24)
Standard InChI Key: AUDBGOIKEKOXPO-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 Activities
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Liver microsome 8277 Activities
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Xanthine dehydrogenase 1038 Activities
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Associated Targets(non-human)
Plasma 10718 Activities
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Xanthine dehydrogenase/oxidase 52 Activities
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Rattus norvegicus 775804 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: 405.76
Molecular Weight (Monoisotopic): 405.0703
AlogP: 2.99
#Rotatable Bonds: 5
Polar Surface Area: 99.46
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.94
CX Basic pKa:
CX LogP: 2.47
CX LogD: 2.00
Aromatic Rings: 2
Heavy Atoms: 27
QED Weighted: 0.79
Np Likeness Score: -0.60
References
1.Evenäs J, Edfeldt F, Lepistö M, Svitacheva N, Synnergren A, Lundquist B, Gränse M, Rönnholm A, Varga M, Wright J, Wei M, Yue S, Wang J, Li C, Li X, Chen G, Liao Y, Lv G, Tjörnebo A, Narjes F.. (2014) HTS followed by NMR based counterscreening. Discovery and optimization of pyrimidones as reversible and competitive inhibitors of xanthine oxidase., 24 (5):[PMID:24508129][10.1016/j.bmcl.2014.01.050]
