| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276627
Max Phase: Preclinical
Molecular Formula: C27H33N3O2
Molecular Weight: 431.58
Associated Items:
Representations
Canonical SMILES: C/C=C/CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
Standard InChI: InChI=1S/C27H33N3O2/c1-2-3-12-28-14-16-29(17-15-28)23-9-10-24-22-11-13-30(26(18-22)25(24)19-23)27(31)32-20-21-7-5-4-6-8-21/h2-10,19,22,26H,11-18,20H2,1H3/b3-2+/t22-,26+/m0/s1
Standard InChI Key: QWGXUTJHVFZQEF-IGYKWVTLSA-N
Associated Targets(Human)
Sigma intracellular receptor 2 973 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 431.58 | Molecular Weight (Monoisotopic): 431.2573 | AlogP: 4.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.71 | CX LogP: 4.92 | CX LogD: 4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -0.33 |
References
| 1. Turnaturi R, Montenegro L, Marrazzo A, Parenti R, Pasquinucci L, Parenti C.. (2018) Benzomorphan skeleton, a versatile scaffold for different targets: A comprehensive review., 155 [PMID:29908442] [10.1016/j.ejmech.2018.06.017] |
Source
Source(1):