| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2324198
Max Phase: Preclinical
Molecular Formula: C18H27N3O2
Molecular Weight: 317.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1cnc[nH]1)NCC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C18H27N3O2/c1-23-17(22)16(5-15-9-19-11-21-15)20-10-18-6-12-2-13(7-18)4-14(3-12)8-18/h9,11-14,16,20H,2-8,10H2,1H3,(H,19,21)/t12?,13?,14?,16-,18?/m0/s1
Standard InChI Key: GCZFPPAFJOOMRO-IEKYFPHUSA-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: 317.43 | Molecular Weight (Monoisotopic): 317.2103 | AlogP: 2.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 6.95 | CX LogP: 1.65 | CX LogD: 1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.11 |
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):