| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195835
Max Phase: Preclinical
Molecular Formula: C26H23F3N6S
Molecular Weight: 508.57
Associated Items:
Representations
Canonical SMILES: CN1CC=C(c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)CC1
Standard InChI: InChI=1S/C26H23F3N6S/c1-35-10-7-17(8-11-35)22-15-31-25(33-23-6-5-18(14-30-23)19-9-12-36-16-19)34-24(22)32-21-4-2-3-20(13-21)26(27,28)29/h2-7,9,12-16H,8,10-11H2,1H3,(H2,30,31,32,33,34)
Standard InChI Key: CUUKUHWIYYAGQU-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: 508.57 | Molecular Weight (Monoisotopic): 508.1657 | AlogP: 6.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.25 | CX Basic pKa: 7.87 | CX LogP: 6.26 | CX LogD: 5.66 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.60 |
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):