| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233818
Max Phase: Preclinical
Molecular Formula: C24H26FN3O
Molecular Weight: 391.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1cccc2cnccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
Standard InChI: InChI=1S/C24H26FN3O/c1-17(22-7-3-5-20-16-26-11-8-23(20)22)28-12-9-19(10-13-28)24(29)27-15-18-4-2-6-21(25)14-18/h2-8,11,14,16-17,19H,9-10,12-13,15H2,1H3,(H,27,29)
Standard InChI Key: OJJUBNLUESFDRE-UHFFFAOYSA-N
Associated Targets(non-human)
SARS-CoV 424 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 391.49 | Molecular Weight (Monoisotopic): 391.2060 | AlogP: 4.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.23 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 3.46 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.76 |
References
| 1. Báez-Santos YM, Barraza SJ, Wilson MW, Agius MP, Mielech AM, Davis NM, Baker SC, Larsen SD, Mesecar AD.. (2014) X-ray structural and biological evaluation of a series of potent and highly selective inhibitors of human coronavirus papain-like proteases., 57 (6): [PMID:24568342] [10.1021/jm401712t] |
Source
Source(1):