| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281454
Max Phase: Preclinical
Molecular Formula: C20H33N3
Molecular Weight: 315.51
Associated Items:
Representations
Canonical SMILES: CC12CN3CN(C1)CC(C)(C3)C2NCC1=CC[C@H]2C[C@@H]1C2(C)C
Standard InChI: InChI=1S/C20H33N3/c1-18(2)15-6-5-14(16(18)7-15)8-21-17-19(3)9-22-11-20(17,4)12-23(10-19)13-22/h5,15-17,21H,6-13H2,1-4H3/t15-,16-,17?,19?,20?/m0/s1
Standard InChI Key: KCXPTRCNHGXKRK-RKPFDQCMSA-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: 315.51 | Molecular Weight (Monoisotopic): 315.2674 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 18.51 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 2.42 | CX LogD: 0.24 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: 0.96 |
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):