| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208146
Max Phase: Preclinical
Molecular Formula: C20H26Cl2N2O
Molecular Weight: 381.35
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2CC[C@@H](N3CCCC3)C1C2
Standard InChI: InChI=1S/C20H26Cl2N2O/c21-16-5-3-15(11-17(16)22)13-20(25)24-10-7-14-4-6-18(19(24)12-14)23-8-1-2-9-23/h3,5,11,14,18-19H,1-2,4,6-10,12-13H2/t14?,18-,19?/m1/s1
Standard InChI Key: KFHMCKUPBHRIIT-PJOPYLDSSA-N
Associated Targets(non-human)
Kappa opioid receptor 4577 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 381.35 | Molecular Weight (Monoisotopic): 380.1422 | AlogP: 4.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.61 | CX LogP: 4.11 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.60 |
References
| 1. Jonas H, Aiello D, Schepmann D, Diana P, Wünsch B.. (2022) Synthesis of 8-aminomorphans with high KOR affinity., 230 [PMID:35033825] [10.1016/j.ejmech.2021.114079] |
Source
Source(1):