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ID: ALA251719
Max Phase: Preclinical
Molecular Formula: C21H19BrF3N3O3S
Molecular Weight: 530.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
Standard InChI: InChI=1S/C21H19BrF3N3O3S/c22-15-7-4-8-16(11-15)32(30,31)12-17(19(29)28-20(13-26)9-10-20)27-18(21(23,24)25)14-5-2-1-3-6-14/h1-8,11,17-18,27H,9-10,12H2,(H,28,29)/t17-,18-/m0/s1
Standard InChI Key: SEBANXBXZIIACF-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)
Ctsb Cathepsin B (24 Activities)
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Ctss Cathepsin S (94 Activities)
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Ctsk Cathepsin K (16 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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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
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Properties
| Molecular Weight: 530.37 | Molecular Weight (Monoisotopic): 529.0283 | AlogP: 3.66 | #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: 10.51 | CX Basic pKa: 1.82 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.35 |
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):