| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276691
Max Phase: Preclinical
Molecular Formula: C21H32
Molecular Weight: 284.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1C[C@@H]2[C@H](C1)[C@@H]1C[C@@H]2[C@@H](C23CCCC4CC(CCC42)C3)C1
Standard InChI: InChI=1S/C21H32/c1-4-16-15-10-18(17(16)5-1)20(11-15)21-8-2-3-14-9-13(12-21)6-7-19(14)21/h13-20H,1-12H2/t13?,14?,15-,16-,17-,18+,19?,20+,21?/m1/s1
Standard InChI Key: OVMNUNUTMGIKER-WXLDUIGQSA-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: 284.49 | Molecular Weight (Monoisotopic): 284.2504 | AlogP: 5.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: 2.06 |
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):