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ID: ALA2409450
Max Phase: Preclinical
Molecular Formula: C16H11N3O
Molecular Weight: 261.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)n2nc(C#N)c3ccccc32)c1
Standard InChI: InChI=1S/C16H11N3O/c1-11-5-4-6-12(9-11)16(20)19-15-8-3-2-7-13(15)14(10-17)18-19/h2-9H,1H3
Standard InChI Key: KRFSMLDUZFVINX-UHFFFAOYSA-N
Associated Targets(Human)
KLKB1 Tclin Plasma kallikrein (2047 Activities)
ELANE Tclin Leukocyte elastase (8173 Activities)
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CTSD Tchem Cathepsin D (3201 Activities)
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PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
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F2 Tclin Thrombin (11687 Activities)
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CTRB1 Tchem Beta-chymotrypsin (261 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: 261.28 | Molecular Weight (Monoisotopic): 261.0902 | AlogP: 2.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.64 |
References
| 1. Crocetti L, Schepetkin IA, Cilibrizzi A, Graziano A, Vergelli C, Giomi D, Khlebnikov AI, Quinn MT, Giovannoni MP.. (2013) Optimization of N-benzoylindazole derivatives as inhibitors of human neutrophil elastase., 56 (15): [PMID:23844670] [10.1021/jm400742j] |
| 2. Crocetti L, Giovannoni MP, Schepetkin IA, Quinn MT, Khlebnikov AI, Cantini N, Guerrini G, Iacovone A, Teodori E, Vergelli C.. (2018) 1H-pyrrolo[2,3-b]pyridine: A new scaffold for human neutrophil elastase (HNE) inhibitors., 26 (21): [PMID:30385225] [10.1016/j.bmc.2018.09.034] |
Source
Source(1):