| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612240
Max Phase: Preclinical
Molecular Formula: C15H20ClNO2
Molecular Weight: 245.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(Oc1ccccc1)[C@@H]1[C@H]2CCC[C@@H]1NCC2
Standard InChI: InChI=1S/C15H19NO2.ClH/c17-15(18-12-6-2-1-3-7-12)14-11-5-4-8-13(14)16-10-9-11;/h1-3,6-7,11,13-14,16H,4-5,8-10H2;1H/t11?,13?,14-;/m1./s1
Standard InChI Key: ARRURUNIWNVUDW-CCMUJUARSA-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: 245.32 | Molecular Weight (Monoisotopic): 245.1416 | AlogP: 2.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.46 | CX LogP: 2.60 | CX LogD: 0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: 0.24 |
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):