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ID: ALA2409456
Max Phase: Preclinical
Molecular Formula: C18H15N3O5
Molecular Weight: 353.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C18H15N3O5/c1-3-26-18(23)16-14-10-13(21(24)25)7-8-15(14)20(19-16)17(22)12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3
Standard InChI Key: XCGFGRFEADLGDR-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: 353.33 | Molecular Weight (Monoisotopic): 353.1012 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.65 |
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):