| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5285166
Max Phase: Preclinical
Molecular Formula: C20H39N3O
Molecular Weight: 337.55
Associated Items:
Representations
Canonical SMILES: CC(CCCC(C)(C)O)CCNC1C2(C)CN3CN(C2)CC1(C)C3
Standard InChI: InChI=1S/C20H39N3O/c1-16(7-6-9-18(2,3)24)8-10-21-17-19(4)11-22-13-20(17,5)14-23(12-19)15-22/h16-17,21,24H,6-15H2,1-5H3
Standard InChI Key: PPABJUXCQISDNS-UHFFFAOYSA-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: 337.55 | Molecular Weight (Monoisotopic): 337.3093 | AlogP: 2.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.74 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 2.59 | CX LogD: -0.12 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: 0.88 |
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):