ID: ALA5191730
Chembl Id: CHEMBL5191730
PubChem CID: 168288277
Max Phase: Preclinical
Molecular Formula: C21H14ClF3N4S
Molecular Weight: 446.89
Associated Items:
Canonical SMILES: FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cc3)ncc2Cl)c1
Standard InChI: InChI=1S/C21H14ClF3N4S/c22-18-11-26-20(28-16-6-4-13(5-7-16)14-8-9-30-12-14)29-19(18)27-17-3-1-2-15(10-17)21(23,24)25/h1-12H,(H2,26,27,28,29)
Standard InChI Key: RHCGVRDKBMISGQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 446.89 | Molecular Weight (Monoisotopic): 446.0580 | AlogP: 7.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 2.69 | CX LogP: 7.11 | CX LogD: 7.11 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -2.02 |
| 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] |
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