| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233813
Max Phase: Preclinical
Molecular Formula: C25H26F2N2O
Molecular Weight: 408.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc(F)c(F)c2)CC1
Standard InChI: InChI=1S/C25H26F2N2O/c1-17(21-8-4-6-19-5-2-3-7-22(19)21)29-13-11-20(12-14-29)25(30)28-16-18-9-10-23(26)24(27)15-18/h2-10,15,17,20H,11-14,16H2,1H3,(H,28,30)/t17-/m1/s1
Standard InChI Key: JRZHRWVSDSAUTE-QGZVFWFLSA-N
Associated Targets(non-human)
Replicase polyprotein 1a (18 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: 408.49 | Molecular Weight (Monoisotopic): 408.2013 | AlogP: 5.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.60 | CX LogP: 4.82 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.71 |
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):