| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2324179
Max Phase: Preclinical
Molecular Formula: C22H32N2O2
Molecular Weight: 356.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
Standard InChI: InChI=1S/C22H32N2O2/c1-21(2,3)26-20(25)24-19-6-4-15(5-7-19)14-23-22-11-16-8-17(12-22)10-18(9-16)13-22/h4-7,16-18,23H,8-14H2,1-3H3,(H,24,25)
Standard InChI Key: HXVWQJIXLHUJNL-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: 356.51 | Molecular Weight (Monoisotopic): 356.2464 | AlogP: 5.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.36 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.02 | CX Basic pKa: 9.91 | CX LogP: 4.53 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.91 |
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):