| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208614
Max Phase: Preclinical
Molecular Formula: C20H12ClF3N6O2S
Molecular Weight: 492.87
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(-c2ccsc2)cnc1Nc1ncc(Cl)c(Nc2cccc(C(F)(F)F)c2)n1
Standard InChI: InChI=1S/C20H12ClF3N6O2S/c21-15-9-26-19(28-17(15)27-14-3-1-2-13(7-14)20(22,23)24)29-18-16(30(31)32)6-12(8-25-18)11-4-5-33-10-11/h1-10H,(H2,25,26,27,28,29)
Standard InChI Key: LHNBRBPQHIBQIE-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: 492.87 | Molecular Weight (Monoisotopic): 492.0383 | AlogP: 6.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.87 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.00 | CX Basic pKa: 0.07 | CX LogP: 7.73 | CX LogD: 6.52 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -2.09 |
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):