| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233800
Max Phase: Preclinical
Molecular Formula: C25H28N2O
Molecular Weight: 372.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccccc2)CC1
Standard InChI: InChI=1S/C25H28N2O/c1-19(23-13-7-11-21-10-5-6-12-24(21)23)27-16-14-22(15-17-27)25(28)26-18-20-8-3-2-4-9-20/h2-13,19,22H,14-18H2,1H3,(H,26,28)/t19-/m1/s1
Standard InChI Key: VEGNLUSKEVURKQ-LJQANCHMSA-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: 372.51 | Molecular Weight (Monoisotopic): 372.2202 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.60 | CX LogP: 4.54 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.27 |
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):