ID: ALA3276690
Max Phase: Preclinical
Molecular Formula: C20H34O2
Molecular Weight: 306.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCOC(=O)C12CCCC3CC(CCC31)C2
Standard InChI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-13-22-19(21)20-12-8-9-17-14-16(15-20)10-11-18(17)20/h16-18H,2-15H2,1H3
Standard InChI Key: JMOPCGJYRNWZAE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 306.49 | Molecular Weight (Monoisotopic): 306.2559 | AlogP: 5.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.44 | Np Likeness Score: 1.24 |
| 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(1):
