| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4087182
Max Phase: Preclinical
Molecular Formula: C18H23ClF3N
Molecular Weight: 309.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.FC(F)(F)c1ccccc1NCC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C18H22F3N.ClH/c19-18(20,21)15-3-1-2-4-16(15)22-11-17-8-12-5-13(9-17)7-14(6-12)10-17;/h1-4,12-14,22H,5-11H2;1H
Standard InChI Key: XLAZDQROCZTPLB-UHFFFAOYSA-N
Associated Targets(non-human)
Human respirovirus 3 1674 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: 309.38 | Molecular Weight (Monoisotopic): 309.1704 | AlogP: 5.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.03 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.32 | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.87 |
References
| 1. Leiva R, Barniol-Xicota M, Codony S, Ginex T, Vanderlinden E, Montes M, Caffrey M, Luque FJ, Naesens L, Vázquez S.. (2018) Aniline-Based Inhibitors of Influenza H1N1 Virus Acting on Hemagglutinin-Mediated Fusion., 61 (1): [PMID:29220568] [10.1021/acs.jmedchem.7b00908] |
Source
Source(1):