| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4751564
Max Phase: Preclinical
Molecular Formula: C19H22N4OS
Molecular Weight: 354.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccccc2/C1=N\NC(=S)NC1C2CC3CC(C2)CC1C3
Standard InChI: InChI=1S/C19H22N4OS/c24-18-17(14-3-1-2-4-15(14)20-18)22-23-19(25)21-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,20,22,24)(H2,21,23,25)
Standard InChI Key: JTKOHQHAQOCCRY-UHFFFAOYSA-N
Associated Targets(non-human)
Vaccinia virus 4609 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 354.48 | Molecular Weight (Monoisotopic): 354.1514 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.52 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.00 |
References
| 1. Suslov, Evgenii V., Mozhaytsev, Evgenii S., Korchagina, Dina V., Bormotov, Nikolay I., Yarovaya, Olga I., Volcho, Konstantin P., Serova, Olga A., Agafonov, Alexander P., Maksyutov, Rinat A., Shishkina, Larisa N., Salakhutdinov, Nariman F.. (2020) New chemical agents based on adamantane-monoterpene conjugates against orthopoxvirus infections, 11 (10): [PMID:33479623] [10.1039/d0md00108b] |
Source
Source(1):