| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270836
Max Phase: Preclinical
Molecular Formula: C18H20ClN3O2S
Molecular Weight: 377.90
Associated Items:
Representations
Canonical SMILES: Cc1csc(OC[C@@H]2CN(Cc3cc4ccc(Cl)cc4[nH]3)CCO2)n1
Standard InChI: InChI=1S/C18H20ClN3O2S/c1-12-11-25-18(20-12)24-10-16-9-22(4-5-23-16)8-15-6-13-2-3-14(19)7-17(13)21-15/h2-3,6-7,11,16,21H,4-5,8-10H2,1H3/t16-/m0/s1
Standard InChI Key: HDDVHPLBIKYRCZ-INIZCTEOSA-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: 377.90 | Molecular Weight (Monoisotopic): 377.0965 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.47 | CX LogP: 3.50 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.68 |
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):