| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA424606
Max Phase: Preclinical
Molecular Formula: C17H31N
Molecular Weight: 249.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CC[C@]1(C)CN(CC1CCCCC1)C2
Standard InChI: InChI=1S/C17H31N/c1-16(2)15-9-10-17(16,3)13-18(12-15)11-14-7-5-4-6-8-14/h14-15H,4-13H2,1-3H3/t15?,17-/m1/s1
Standard InChI Key: OZWVJQQHNHWAKC-OMOCHNIRSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 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: 249.44 | Molecular Weight (Monoisotopic): 249.2456 | AlogP: 4.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.09 | CX LogP: 4.39 | CX LogD: 1.10 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 0.42 |
References
| 1. Yamashita A, Takahashi N, Mochizuki D, Tsujita R, Yamada S, Kawakubo H, Suzuki Y, Watanabe H. (1997) An aromatic moiety is not essential for pharmacophore binding to sigma binding sites: Synthesis of N-alkylazacycloheptane derivatives as potent sigma ligands, 7 (17): [10.1016/S0960-894X(97)00417-4] |
Source
Source(1):