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ID: ALA2409571
Max Phase: Preclinical
Molecular Formula: C21H21N3O4
Molecular Weight: 379.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)CC)cc12
Standard InChI: InChI=1S/C21H21N3O4/c1-4-18(25)22-15-9-10-17-16(12-15)19(21(27)28-5-2)23-24(17)20(26)14-8-6-7-13(3)11-14/h6-12H,4-5H2,1-3H3,(H,22,25)
Standard InChI Key: WMTQOTNFTZMUKV-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: 379.42 | Molecular Weight (Monoisotopic): 379.1532 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.73 |
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] |
Source
Source(1):