| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA73818
Max Phase: Preclinical
Molecular Formula: C22H37N
Molecular Weight: 315.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CC[C@]1(C)CN(CCC1C3CC4CC(C3)CC1C4)C2
Standard InChI: InChI=1S/C22H37N/c1-21(2)19-4-6-22(21,3)14-23(13-19)7-5-20-17-9-15-8-16(11-17)12-18(20)10-15/h15-20H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,22-/m1/s1
Standard InChI Key: NPKDVSVECDHKOT-QWMRVDNHSA-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: 315.55 | Molecular Weight (Monoisotopic): 315.2926 | AlogP: 5.21 | #Rotatable Bonds: 3 |
| 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: 10.68 | CX LogP: 4.97 | CX LogD: 1.90 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: 0.51 |
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):