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ID: ALA443319
Max Phase: Preclinical
Molecular Formula: C21H18Cl2F3N3O3S
Molecular Weight: 520.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
Standard InChI: InChI=1S/C21H18Cl2F3N3O3S/c22-15-7-6-14(10-16(15)23)33(31,32)11-17(19(30)29-20(12-27)8-9-20)28-18(21(24,25)26)13-4-2-1-3-5-13/h1-7,10,17-18,28H,8-9,11H2,(H,29,30)/t17-,18-/m0/s1
Standard InChI Key: BXOVKTMPLLKCSP-ROUUACIJSA-N
Associated Targets(Human)
CTSS Tchem Cathepsin S (3285 Activities)
CTSK Tchem Cathepsin K (3011 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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Associated Targets(non-human)
Ctss Cathepsin S (94 Activities)
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Ctsk Cathepsin K (16 Activities)
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Ctsb Cathepsin B (24 Activities)
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Ctss Cathepsin S (10 Activities)
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Ctsb Cathepsin B (50 Activities)
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Ctsl Cathepsin L1 (28 Activities)
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Ctsl Cathepsin L (33 Activities)
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Rattus norvegicus (775804 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
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Mechanisms of Action
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Properties
| Molecular Weight: 520.36 | Molecular Weight (Monoisotopic): 519.0398 | AlogP: 4.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 1.82 | CX LogP: 3.89 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.43 |
References
| 1. Gauthier JY, Black WC, Courchesne I, Cromlish W, Desmarais S, Houle R, Lamontagne S, Li CS, Massé F, McKay DJ, Ouellet M, Robichaud J, Truchon JF, Truong VL, Wang Q, Percival MD.. (2007) The identification of potent, selective, and bioavailable cathepsin S inhibitors., 17 (17): [PMID:17590332] [10.1016/j.bmcl.2007.06.023] |
Source
Source(1):