| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283724
Max Phase: Preclinical
Molecular Formula: C19H30N2O2
Molecular Weight: 318.46
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@@H]1C[C@H](CC2N3CC4(C)CN2CC(C)(C3)C4=O)C1(C)C
Standard InChI: InChI=1S/C19H30N2O2/c1-12(22)14-6-13(17(14,2)3)7-15-20-8-18(4)9-21(15)11-19(5,10-20)16(18)23/h13-15H,6-11H2,1-5H3/t13-,14+,15?,18?,19?/m1/s1
Standard InChI Key: UMUXOZFLKNZSHN-NQHLVNEUSA-N
Associated Targets(non-human)
MDCK 10148 Activities
Influenza A virus 11224 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 318.46 | Molecular Weight (Monoisotopic): 318.2307 | AlogP: 2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.36 | CX LogP: 2.69 | CX LogD: 2.66 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: 0.83 |
References
| 1. Suslov E, Zarubaev VV, Slita AV, Ponomarev K, Korchagina D, Ayine-Tora DM, Reynisson J, Volcho K, Salakhutdinov N.. (2017) Anti-influenza activity of diazaadamantanes combined with monoterpene moieties., 27 (19): [PMID:28886889] [10.1016/j.bmcl.2017.08.062] |
Source
Source(1):