ID: ALA3276693
Chembl Id: CHEMBL3276693
PubChem CID: 516776
Max Phase: Preclinical
Molecular Formula: C16H27NO
Molecular Weight: 249.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNC(=O)C12CCCC3CC(CCC31)C2
Standard InChI: InChI=1S/C16H27NO/c1-2-3-9-17-15(18)16-8-4-5-13-10-12(11-16)6-7-14(13)16/h12-14H,2-11H2,1H3,(H,17,18)
Standard InChI Key: PWXGWYKJKXVGSZ-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: 249.40 | Molecular Weight (Monoisotopic): 249.2093 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.74 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 0.73 |
| 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] |
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