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ID: ALA477531
Max Phase: Preclinical
Molecular Formula: C27H27N3O2
Molecular Weight: 425.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
Standard InChI: InChI=1S/C27H27N3O2/c1-19-15-20(2)17-21(16-19)18-24(26(31)29-14-13-28)30-27(32)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15-17,24-25H,14,18H2,1-2H3,(H,29,31)(H,30,32)
Standard InChI Key: UHSPVUASELRRIQ-UHFFFAOYSA-N
Associated Targets(Human)
CTSB Tchem Cathepsin B (3822 Activities)
CTSL Tclin Cathepsin L (3852 Activities)
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CTSS Tchem Cathepsin S (3285 Activities)
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CTSC Tchem Dipeptidyl peptidase I (1385 Activities)
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CTSH Tchem Cathepsin H (179 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
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Properties
| Molecular Weight: 425.53 | Molecular Weight (Monoisotopic): 425.2103 | AlogP: 3.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.10 | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -0.60 |
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):