| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612244
Max Phase: Preclinical
Molecular Formula: C19H27ClN2O3
Molecular Weight: 330.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H]2CCC[C@@H]1NCC2.Cl
Standard InChI: InChI=1S/C19H26N2O3.ClH/c1-24-19(23)16(12-13-6-3-2-4-7-13)21-18(22)17-14-8-5-9-15(17)20-11-10-14;/h2-4,6-7,14-17,20H,5,8-12H2,1H3,(H,21,22);1H/t14?,15?,16-,17+;/m0./s1
Standard InChI Key: UKTLAXPYWJKDME-AQKOQMCZSA-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: 330.43 | Molecular Weight (Monoisotopic): 330.1943 | AlogP: 1.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.43 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: 9.80 | CX LogP: 2.06 | CX LogD: -0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: 0.26 |
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):