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ID: ALA1162478
Max Phase: Preclinical
Molecular Formula: C18H17F3N4O3S
Molecular Weight: 312.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@]1(NC(=O)C(N)Cc2cncs2)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C16H16N4OS.C2HF3O2/c17-9-16(7-13(16)11-4-2-1-3-5-11)20-15(21)14(18)6-12-8-19-10-22-12;3-2(4,5)1(6)7/h1-5,8,10,13-14H,6-7,18H2,(H,20,21);(H,6,7)/t13-,14?,16+;/m0./s1
Standard InChI Key: AJGLLPBWNPILPL-ABULVECESA-N
Associated Targets(Human)
CTSC Tchem Dipeptidyl peptidase I (1385 Activities)
CTSL Tclin Cathepsin L (3852 Activities)
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CTSS Tchem Cathepsin S (3285 Activities)
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CTSH Tchem Cathepsin H (179 Activities)
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CTSB Tchem Cathepsin B (3822 Activities)
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CTSG Tchem Cathepsin G (2304 Activities)
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Associated Targets(non-human)
Elane Neutrophil elastase (15 Activities)
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Ctsg Cathepsin G (11 Activities)
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Prtn3 Myeloblastin (11 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: 312.40 | Molecular Weight (Monoisotopic): 312.1045 | AlogP: 1.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.20 | CX Basic pKa: 7.75 | CX LogP: 1.01 | CX LogD: 0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.24 |
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):