| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204393
Max Phase: Preclinical
Molecular Formula: C21H15ClF3N5S
Molecular Weight: 461.90
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(CNc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
Standard InChI: InChI=1S/C21H15ClF3N5S/c22-17-11-28-20(29-18-6-3-14(10-26-18)15-7-8-31-12-15)30-19(17)27-9-13-1-4-16(5-2-13)21(23,24)25/h1-8,10-12H,9H2,(H2,26,27,28,29,30)
Standard InChI Key: RWYLAESYOQQVDV-UHFFFAOYSA-N
Associated Targets(Human)
Dipeptidyl peptidase I 1385 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 461.90 | Molecular Weight (Monoisotopic): 461.0689 | AlogP: 6.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.09 | CX Basic pKa: 2.70 | CX LogP: 6.25 | CX LogD: 6.25 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -1.93 |
References
| 1. Chen X, Yan Y, Du J, Shen X, He C, Pan H, Zhu J, Liu X.. (2022) Non-peptidyl non-covalent cathepsin C inhibitoEEr bearing a unique thiophene-substituted pyridine: Design, structure-activity relationship and anti-inflammatory activity in vivo., 236 [PMID:35429909] [10.1016/j.ejmech.2022.114368] |
Source
Source(1):