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ID: ALA143024
Max Phase: Preclinical
Molecular Formula: C20H16F3N7O2
Molecular Weight: 443.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F
Standard InChI: InChI=1S/C20H16F3N7O2/c21-14-4-3-7-25-15(14)10-27-17(31)11-30-13(8-24)9-28-18(19(30)32)29-12-20(22,23)16-5-1-2-6-26-16/h1-7,9H,10-12H2,(H,27,31)(H,28,29)
Standard InChI Key: XOGVYUCFQVCXEC-UHFFFAOYSA-N
Associated Targets(Human)
Thrombin 11687 Activities
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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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 443.39 | Molecular Weight (Monoisotopic): 443.1318 | AlogP: 1.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.00 | CX Basic pKa: 2.30 | CX LogP: 0.40 | CX LogD: 0.40 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.67 |
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. Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.. (2008) 7-fluoroindazoles as potent and selective inhibitors of factor Xa., 51 (2): [PMID:18159923] [10.1021/jm701217r] |
| 3. Stepan AF, Mascitti V, Beaumont K, Kalgutkar AS. (2013) Metabolism-guided drug design, 4 (4): [10.1039/C2MD20317K] |
| 4. 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] |
Source
Source(1):