| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2324185
Max Phase: Preclinical
Molecular Formula: C18H23N5
Molecular Weight: 309.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(-c2nnn[nH]2)ccc1CNC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C18H23N5/c1-3-16(17-20-22-23-21-17)4-2-12(1)11-19-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,19H,5-11H2,(H,20,21,22,23)
Standard InChI Key: KSBIWIGUGLUQDF-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: 309.42 | Molecular Weight (Monoisotopic): 309.1953 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.49 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.25 | CX Basic pKa: 9.88 | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -1.31 |
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):