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ID: ALA516292
Max Phase: Preclinical
Molecular Formula: C19H18F3N3O3S
Molecular Weight: 311.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H17N3OS.C2HF3O2/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13;3-2(4,5)1(6)7/h1-8,14-15H,9-10,19H2,(H,20,21);(H,6,7)/t14-,15+,17+;/m1./s1
Standard InChI Key: HSOZEOMYHDEMKF-JRTVVOMVSA-N
Associated Targets(Human)
U-937 (7138 Activities)
CTSC Tchem Dipeptidyl peptidase I (1385 Activities)
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CTSB Tchem Cathepsin B (3822 Activities)
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CTSL Tclin Cathepsin L (3852 Activities)
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CTSH Tchem Cathepsin H (179 Activities)
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CTSS Tchem Cathepsin S (3285 Activities)
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CTSG Tchem Cathepsin G (2304 Activities)
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ELANE Tclin Leukocyte elastase (8173 Activities)
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PRTN3 Tchem Leukocyte proteinase 3 (201 Activities)
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Associated Targets(non-human)
Ctsg Cathepsin G (11 Activities)
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Prtn3 Myeloblastin (11 Activities)
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Elane Neutrophil elastase (15 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: 311.41 | Molecular Weight (Monoisotopic): 311.1092 | AlogP: 2.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 7.84 | CX LogP: 2.14 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -0.62 |
References
| 1. Méthot N, Rubin J, Guay D, Beaulieu C, Ethier D, Reddy TJ, Riendeau D, Percival MD.. (2007) Inhibition of the activation of multiple serine proteases with a cathepsin C inhibitor requires sustained exposure to prevent pro-enzyme processing., 282 (29): [PMID:17535802] [10.1074/jbc.m702615200] |
Source
Source(1):