| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276695
Max Phase: Preclinical
Molecular Formula: C22H33NO
Molecular Weight: 327.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC12CC3CC(CC(C3)C1)C2)C12CCCC3CC(CCC31)C2
Standard InChI: InChI=1S/C22H33NO/c24-20(22-5-1-2-18-9-14(13-22)3-4-19(18)22)23-21-10-15-6-16(11-21)8-17(7-15)12-21/h14-19H,1-13H2,(H,23,24)
Standard InChI Key: FGGMSMSZYGQTPF-UHFFFAOYSA-N
Associated Targets(non-human)
Newcastle disease virus (78 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 327.51 | Molecular Weight (Monoisotopic): 327.2562 | AlogP: 4.68 | #Rotatable Bonds: 2 |
| 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: 1.83 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: 0.36 |
References
| 1. Aigami K, Inamoto Y, Takaishi N, Fujikura Y.. (1976) Biologically active polycycloalkanes. 2. Antiviral 4-homoisotwistane derivatives., 19 (4): [PMID:1263206] [10.1021/jm00226a018] |
Source
Source(1):