Standard InChI: InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
Standard InChI Key: JXHWVKOKYDAROD-UHFFFAOYSA-N
Associated Targets(Human)
Thrombin 11687 Activities
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Trypsin I 2306 Activities
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Trypsin 2137 Activities
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Plasma 7708 Activities
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Associated Targets(non-human)
Canis familiaris 36305 Activities
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Rattus norvegicus 775804 Activities
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Rhesus monkey 3147 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: 432.41
Molecular Weight (Monoisotopic): 432.1522
AlogP: 2.00
#Rotatable Bonds: 8
Polar Surface Area: 101.80
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.28
CX Basic pKa: 3.50
CX LogP: 0.75
CX LogD: 0.75
Aromatic Rings: 3
Heavy Atoms: 31
QED Weighted: 0.56
Np Likeness Score: -1.71
References
1.Burgey CS, Robinson KA, Lyle TA, Sanderson PE, Lewis SD, Lucas BJ, Krueger JA, Singh R, Miller-Stein C, White RB, Wong B, Lyle EA, Williams PD, Coburn CA, Dorsey BD, Barrow JC, Stranieri MT, Holahan MA, Sitko GR, Cook JJ, McMasters DR, McDonough CM, Sanders WM, Wallace AA, Clayton FC, Bohn D, Leonard YM, Detwiler TJ, Lynch JJ, Yan Y, Chen Z, Kuo L, Gardell SJ, Shafer JA, Vacca JP.. (2003) Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines., 46 (4):[PMID:12570369][10.1021/jm020311f]
2.Stepan AF, Mascitti V, Beaumont K, Kalgutkar AS. (2013) Metabolism-guided drug design, 4 (4):[10.1039/C2MD20317K]
3.Xie Z, Tian Y, Lv X, Xiao X, Zhan M, Cheng K, Li S, Liao C.. (2018) The selectivity and bioavailability improvement of novel oral anticoagulants: An overview., 146 [PMID:29407959][10.1016/j.ejmech.2018.01.067]
