ID: ALA3276697
Chembl Id: CHEMBL3276697
PubChem CID: 90679572
Max Phase: Preclinical
Molecular Formula: C12H22ClN
Molecular Weight: 179.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCC12CCCC3CC(CCC31)C2
Standard InChI: InChI=1S/C12H21N.ClH/c13-8-12-5-1-2-10-6-9(7-12)3-4-11(10)12;/h9-11H,1-8,13H2;1H
Standard InChI Key: UYONWVAVMBPXCA-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: 179.31 | Molecular Weight (Monoisotopic): 179.1674 | AlogP: 2.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.90 | CX LogP: 2.24 | CX LogD: -0.14 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.66 | Np Likeness Score: 1.67 |
| 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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