| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612245
Max Phase: Preclinical
Molecular Formula: C19H27ClN2O3
Molecular Weight: 330.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(C(=O)[C@@H](N)Cc1ccccc1)CC2.Cl
Standard InChI: InChI=1S/C19H26N2O3.ClH/c1-24-19(23)17-14-8-5-9-16(17)21(11-10-14)18(22)15(20)12-13-6-3-2-4-7-13;/h2-4,6-7,14-17H,5,8-12,20H2,1H3;1H/t14-,15+,16-,17-;/m1./s1
Standard InChI Key: NZKZGMDKMPJZMC-MUNKTVQGSA-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: 1.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.00 | CX LogP: 1.86 | CX LogD: 1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: 0.20 |
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):