| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4105025
Max Phase: Preclinical
Molecular Formula: C24H30ClNO
Molecular Weight: 347.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.c1ccc(COc2ccc(NCC34CC5CC(CC(C5)C3)C4)cc2)cc1
Standard InChI: InChI=1S/C24H29NO.ClH/c1-2-4-18(5-3-1)16-26-23-8-6-22(7-9-23)25-17-24-13-19-10-20(14-24)12-21(11-19)15-24;/h1-9,19-21,25H,10-17H2;1H
Standard InChI Key: ZKDLDENCPLYDOV-UHFFFAOYSA-N
Associated Targets(non-human)
Coxsackievirus B4 2249 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: 347.50 | Molecular Weight (Monoisotopic): 347.2249 | AlogP: 5.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.29 | CX LogP: 5.44 | CX LogD: 5.41 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.53 |
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):