| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198638
Max Phase: Preclinical
Molecular Formula: C19H12ClF3N6S
Molecular Weight: 448.86
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)nn3)ncc2Cl)c1
Standard InChI: InChI=1S/C19H12ClF3N6S/c20-14-9-24-18(26-16-5-4-15(28-29-16)11-6-7-30-10-11)27-17(14)25-13-3-1-2-12(8-13)19(21,22)23/h1-10H,(H2,24,25,26,27,29)
Standard InChI Key: KZZIRPQJBKCZNK-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: 448.86 | Molecular Weight (Monoisotopic): 448.0485 | AlogP: 6.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.58 | CX Basic pKa: 1.73 | CX LogP: 5.90 | CX LogD: 5.87 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -2.38 |
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):