| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755678
Max Phase: Preclinical
Molecular Formula: C16H21N5O3S
Molecular Weight: 363.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1(NC(=O)CCS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1
Standard InChI: InChI=1S/C16H21N5O3S/c17-13-16(5-6-16)19-15(22)4-12-25(23,24)21-10-8-20(9-11-21)14-3-1-2-7-18-14/h1-3,7H,4-6,8-12H2,(H,19,22)
Standard InChI Key: XHKQKVVYMRWBLX-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin S 3285 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 363.44 | Molecular Weight (Monoisotopic): 363.1365 | AlogP: 0.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.24 | CX Basic pKa: 6.42 | CX LogP: -0.46 | CX LogD: -0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -2.36 |
References
| 1. Schade M,Merla B,Lesch B,Wagener M,Timmermanns S,Pletinckx K,Hertrampf T. (2020) Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors., 63 (20.0): [PMID:32880457] [10.1021/acs.jmedchem.0c00949] |
Source
Source(1):