| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269361
Max Phase: Preclinical
Molecular Formula: C19H19F2N3O2
Molecular Weight: 359.38
Associated Items:
Representations
Canonical SMILES: Fc1ccc(OC[C@@H]2CN(Cc3ccc4[nH]cnc4c3)CCO2)cc1F
Standard InChI: InChI=1S/C19H19F2N3O2/c20-16-3-2-14(8-17(16)21)26-11-15-10-24(5-6-25-15)9-13-1-4-18-19(7-13)23-12-22-18/h1-4,7-8,12,15H,5-6,9-11H2,(H,22,23)/t15-/m0/s1
Standard InChI Key: MSYCGACUZCZLFO-HNNXBMFYSA-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 |
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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: 359.38 | Molecular Weight (Monoisotopic): 359.1445 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 6.52 | CX LogP: 2.97 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.80 |
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):