| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196638
Max Phase: Preclinical
Molecular Formula: C19H25Cl2N3O
Molecular Weight: 382.34
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN2CC[C@@H](N3CCCC3)C1C2
Standard InChI: InChI=1S/C19H25Cl2N3O/c20-15-4-3-14(11-16(15)21)12-19(25)24-10-9-22-8-5-17(18(24)13-22)23-6-1-2-7-23/h3-4,11,17-18H,1-2,5-10,12-13H2/t17-,18?/m1/s1
Standard InChI Key: FUZIOWPRBHSDET-QNSVNVJESA-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: 382.34 | Molecular Weight (Monoisotopic): 381.1375 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.79 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.17 | CX LogP: 2.74 | CX LogD: 0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.79 |
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):