| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198107
Max Phase: Preclinical
Molecular Formula: C31H28F3N7S
Molecular Weight: 587.67
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(-c3cnc(Nc4ccc(-c5ccsc5)cn4)nc3Nc3cccc(C(F)(F)F)c3)cc2)CC1
Standard InChI: InChI=1S/C31H28F3N7S/c1-40-12-14-41(15-13-40)26-8-5-21(6-9-26)27-19-36-30(38-28-10-7-22(18-35-28)23-11-16-42-20-23)39-29(27)37-25-4-2-3-24(17-25)31(32,33)34/h2-11,16-20H,12-15H2,1H3,(H2,35,36,37,38,39)
Standard InChI Key: XYOHWVORCBBKOF-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: 587.67 | Molecular Weight (Monoisotopic): 587.2079 | AlogP: 7.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 7.86 | CX LogP: 7.49 | CX LogD: 6.90 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -1.74 |
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):