| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA74803
Max Phase: Preclinical
Molecular Formula: C20H37N
Molecular Weight: 291.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CC[C@]1(C)CN(CCCCC1CCCCC1)C2
Standard InChI: InChI=1S/C20H37N/c1-19(2)18-12-13-20(19,3)16-21(15-18)14-8-7-11-17-9-5-4-6-10-17/h17-18H,4-16H2,1-3H3/t18?,20-/m1/s1
Standard InChI Key: CTMXCBBSMKTZMV-ROPPNANJSA-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: 291.52 | Molecular Weight (Monoisotopic): 291.2926 | AlogP: 5.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.44 | CX LogP: 5.64 | CX LogD: 2.73 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: 0.48 |
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):