| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612238
Max Phase: Preclinical
Molecular Formula: C10H18ClNO2
Molecular Weight: 183.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1[C@H]2CCC[C@@H]1NCC2.Cl
Standard InChI: InChI=1S/C10H17NO2.ClH/c1-13-10(12)9-7-3-2-4-8(9)11-6-5-7;/h7-9,11H,2-6H2,1H3;1H/t7?,8?,9-;/m1./s1
Standard InChI Key: XWBKXOKNZUEJGP-BTVWAASQSA-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: 183.25 | Molecular Weight (Monoisotopic): 183.1259 | AlogP: 0.94 | #Rotatable Bonds: 1 |
| 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: 0.94 | CX LogD: -1.09 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: 0.95 |
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):