| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4747808
Max Phase: Preclinical
Molecular Formula: C20H22F4N4O4S
Molecular Weight: 490.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)C[C@H]2CCC(=O)N2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
Standard InChI: InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15+,17+/m1/s1
Standard InChI Key: JLPXDVXMMYRTKN-VYDXJSESSA-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: 490.48 | Molecular Weight (Monoisotopic): 490.1298 | AlogP: 1.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 128.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.66 | CX Basic pKa: 1.74 | CX LogP: 0.17 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.92 |
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):