| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270705
Max Phase: Preclinical
Molecular Formula: C17H20N4O2S
Molecular Weight: 344.44
Associated Items:
Representations
Canonical SMILES: Cc1csc(OC[C@@H]2CN(Cc3cn4ccccc4n3)CCO2)n1
Standard InChI: InChI=1S/C17H20N4O2S/c1-13-12-24-17(18-13)23-11-15-10-20(6-7-22-15)8-14-9-21-5-3-2-4-16(21)19-14/h2-5,9,12,15H,6-8,10-11H2,1H3/t15-/m0/s1
Standard InChI Key: DIPYPRUXIOSZCG-HNNXBMFYSA-N
Associated Targets(Human)
Dopamine D4 receptor 7907 Activities
Sigma opioid receptor 6358 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 |
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Properties
| Molecular Weight: 344.44 | Molecular Weight (Monoisotopic): 344.1307 | AlogP: 2.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.72 | CX LogP: 1.74 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -2.44 |
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):