| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3093945
Max Phase: Preclinical
Molecular Formula: C19H21F3N4O5S
Molecular Weight: 474.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCOCC1
Standard InChI: InChI=1S/C19H21F3N4O5S/c20-19(21,22)15-3-1-2-4-16(15)32(29,30)26-11-13(17(27)24-6-5-23)14(12-26)18(28)25-7-9-31-10-8-25/h1-4,13-14H,6-12H2,(H,24,27)/t13-,14-/m1/s1
Standard InChI Key: WIJLWBKFRDYYLS-ZIAGYGMSSA-N
Associated Targets(Human)
Cathepsin K 3011 Activities
Cathepsin S 3285 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
A20 109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 474.46 | Molecular Weight (Monoisotopic): 474.1185 | AlogP: 0.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.23 | CX Basic pKa: | CX LogP: -0.56 | CX LogD: -0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -1.86 |
References
| 1. Hilpert H, Mauser H, Humm R, Anselm L, Kuehne H, Hartmann G, Gruener S, Banner DW, Benz J, Gsell B, Kuglstatter A, Stihle M, Thoma R, Sanchez RA, Iding H, Wirz B, Haap W.. (2013) Identification of potent and selective cathepsin S inhibitors containing different central cyclic scaffolds., 56 (23): [PMID:24224654] [10.1021/jm401528k] |
Source
Source(1):