| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2370698
Max Phase: Preclinical
Molecular Formula: C22H37F3N4O5
Molecular Weight: 494.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F
Standard InChI: InChI=1S/C22H37F3N4O5/c1-12(17(32)22(23,24)25)26-18(33)13(10-15(31)29(8)9)27-19(34)16(21(5,6)7)28-14(30)11-20(2,3)4/h12-13,16H,10-11H2,1-9H3,(H,26,33)(H,27,34)(H,28,30)/t12-,13-,16+/m0/s1
Standard InChI Key: FKLAOLVTOFXSBD-HEHGZKQESA-N
Associated Targets(Human)
Cathepsin B 3822 Activities
Leukocyte elastase 8173 Activities
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Associated Targets(non-human)
Human rhinovirus A protease 1343 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Elastase 2A 403 Activities
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Alpha-chymotrypsin 819 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: 494.56 | Molecular Weight (Monoisotopic): 494.2716 | AlogP: 1.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 124.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.25 |
References
| 1. Ogilvie W, Bailey M, Poupart MA, Abraham A, Bhavsar A, Bonneau P, Bordeleau J, Bousquet Y, Chabot C, Duceppe JS, Fazal G, Goulet S, Grand-Maître C, Guse I, Halmos T, Lavallée P, Leach M, Malenfant E, O'Meara J, Plante R, Plouffe C, Poirier M, Soucy F, Yoakim C, Déziel R.. (1997) Peptidomimetic inhibitors of the human cytomegalovirus protease., 40 (25): [PMID:9406601] [10.1021/jm970104t] |
| 2. Maryanoff BE, Costanzo MJ.. (2008) Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality., 16 (4): [PMID:18053726] [10.1016/j.bmc.2007.11.015] |
Source
Source(1):