| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279686
Max Phase: Preclinical
Molecular Formula: C18H22N4O2S
Molecular Weight: 358.47
Associated Items:
Representations
Canonical SMILES: Cc1csc(OC[C@@H]2CN(Cc3ccc4c(cnn4C)c3)CCO2)n1
Standard InChI: InChI=1S/C18H22N4O2S/c1-13-12-25-18(20-13)24-11-16-10-22(5-6-23-16)9-14-3-4-17-15(7-14)8-19-21(17)2/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3/t16-/m0/s1
Standard InChI Key: TZQHMBLLYPEOFM-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: 358.47 | Molecular Weight (Monoisotopic): 358.1463 | AlogP: 2.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.41 | 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: 6.03 | CX LogP: 2.32 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.84 |
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):