| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4745723
Max Phase: Preclinical
Molecular Formula: C21H33NO
Molecular Weight: 315.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@H](CCNC(=O)C2C3CC4CC(C3)CC2C4)C1(C)C
Standard InChI: InChI=1S/C21H33NO/c1-13-4-5-18(21(13,2)3)6-7-22-20(23)19-16-9-14-8-15(11-16)12-17(19)10-14/h4,14-19H,5-12H2,1-3H3,(H,22,23)/t14?,15?,16?,17?,18-,19?/m1/s1
Standard InChI Key: DCZADWVMBLTWGC-OIAUPDTQSA-N
Associated Targets(non-human)
Vaccinia virus 4609 Activities
Vero 26788 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: 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: 315.50 | Molecular Weight (Monoisotopic): 315.2562 | AlogP: 4.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: 0.44 |
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):