| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2324187
Max Phase: Preclinical
Molecular Formula: C18H25NO2S
Molecular Weight: 319.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
Standard InChI: InChI=1S/C18H25NO2S/c1-22(20,21)17-4-2-13(3-5-17)12-19-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16,19H,6-12H2,1H3
Standard InChI Key: AHOLGYSCKFGPQU-UHFFFAOYSA-N
Associated Targets(non-human)
Influenza virus A matrix protein M2 517 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: 319.47 | Molecular Weight (Monoisotopic): 319.1606 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 2.46 | CX LogD: 0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -0.99 |
References
| 1. Wang J, Ma C, Wang J, Jo H, Canturk B, Fiorin G, Pinto LH, Lamb RA, Klein ML, DeGrado WF.. (2013) Discovery of novel dual inhibitors of the wild-type and the most prevalent drug-resistant mutant, S31N, of the M2 proton channel from influenza A virus., 56 (7): [PMID:23437766] [10.1021/jm301538e] |
Source
Source(1):