| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282791
Max Phase: Preclinical
Molecular Formula: C19H28N2O
Molecular Weight: 300.45
Associated Items:
Representations
Canonical SMILES: CC12CN3CC(C)(CN(C1)C3C1=CC[C@H]3C[C@@H]1C3(C)C)C2=O
Standard InChI: InChI=1S/C19H28N2O/c1-17(2)12-5-6-13(14(17)7-12)15-20-8-18(3)9-21(15)11-19(4,10-20)16(18)22/h6,12,14-15H,5,7-11H2,1-4H3/t12-,14-,15?,18?,19?/m0/s1
Standard InChI Key: QSJQQYKXYIXWGU-FIZYDNOJSA-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: 300.45 | Molecular Weight (Monoisotopic): 300.2202 | AlogP: 2.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.62 | CX LogP: 3.23 | CX LogD: 3.16 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: 0.95 |
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):