ID: ALA3276696
Chembl Id: CHEMBL3276696
Cas Number: 58433-00-4
PubChem CID: 516779
Max Phase: Preclinical
Molecular Formula: C12H17N
Molecular Weight: 175.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CC12CCCC3CC(CCC31)C2
Standard InChI: InChI=1S/C12H17N/c13-8-12-5-1-2-10-6-9(7-12)3-4-11(10)12/h9-11H,1-7H2
Standard InChI Key: NWTMITAOVIRCDG-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: 175.28 | Molecular Weight (Monoisotopic): 175.1361 | AlogP: 3.12 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 23.79 | Molecular Species: ┄ | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.55 | Np Likeness Score: 1.29 |
| 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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