| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288366
Max Phase: Preclinical
Molecular Formula: C23H26ClF2N3O
Molecular Weight: 433.93
Associated Items:
Representations
Canonical SMILES: Cc1c(Cl)cccc1NC(=O)CN1CCC2(CCCN2Cc2ccc(F)c(F)c2)C1
Standard InChI: InChI=1S/C23H26ClF2N3O/c1-16-18(24)4-2-5-21(16)27-22(30)14-28-11-9-23(15-28)8-3-10-29(23)13-17-6-7-19(25)20(26)12-17/h2,4-7,12H,3,8-11,13-15H2,1H3,(H,27,30)
Standard InChI Key: QXQOZVSPURYOAI-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Dopamine D4 receptor 7907 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sigma intracellular receptor 2 973 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine D1 receptor 9720 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 433.93 | Molecular Weight (Monoisotopic): 433.1732 | AlogP: 4.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 7.60 | CX LogP: 4.53 | CX LogD: 4.12 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.75 | Np Likeness Score: -1.82 |
References
| 1. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR.. (2022) From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators., 244 [PMID:36283180] [10.1016/j.ejmech.2022.114840] |
Source
Source(1):