| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201740
Max Phase: Preclinical
Molecular Formula: C21H17ClN6OS
Molecular Weight: 436.93
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
Standard InChI: InChI=1S/C21H17ClN6OS/c1-13(29)25-16-3-5-17(6-4-16)26-20-18(22)11-24-21(28-20)27-19-7-2-14(10-23-19)15-8-9-30-12-15/h2-12H,1H3,(H,25,29)(H2,23,24,26,27,28)
Standard InChI Key: UQNZKKXJBMSBJE-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: 436.93 | Molecular Weight (Monoisotopic): 436.0873 | AlogP: 5.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.04 | CX Basic pKa: 2.56 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.90 |
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):