| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206777
Max Phase: Preclinical
Molecular Formula: C26H17ClF3N5S
Molecular Weight: 523.97
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccc(Cl)cc2)c1
Standard InChI: InChI=1S/C26H17ClF3N5S/c27-20-7-4-16(5-8-20)22-14-32-25(34-23-9-6-17(13-31-23)18-10-11-36-15-18)35-24(22)33-21-3-1-2-19(12-21)26(28,29)30/h1-15H,(H2,31,32,33,34,35)
Standard InChI Key: VLLIRJGICJWIFU-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: 523.97 | Molecular Weight (Monoisotopic): 523.0845 | AlogP: 8.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 3.07 | CX LogP: 8.14 | CX LogD: 8.14 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -1.77 |
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):