| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612241
Max Phase: Preclinical
Molecular Formula: C18H26ClNO2
Molecular Weight: 287.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(CCc1ccccc1)CC2.Cl
Standard InChI: InChI=1S/C18H25NO2.ClH/c1-21-18(20)17-15-8-5-9-16(17)19(13-11-15)12-10-14-6-3-2-4-7-14;/h2-4,6-7,15-17H,5,8-13H2,1H3;1H/t15-,16-,17-;/m1./s1
Standard InChI Key: DEAQOMPHYCZTAC-UATJXVQHSA-N
Associated Targets(non-human)
Mu opioid receptor-like OR2 18 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: 287.40 | Molecular Weight (Monoisotopic): 287.1885 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 3.34 | CX LogD: 1.07 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: 0.06 |
References
| 1. Nieto CT, Gonzalez-Nunez V, Rodríguez RE, Diez D, Garrido NM.. (2015) Design, synthesis, pharmacological evaluation and molecular dynamics of β-amino acids morphan-derivatives as novel ligands for opioid receptors., 101 [PMID:26134550] [10.1016/j.ejmech.2015.06.025] |
Source
Source(1):