| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584941
Max Phase: Preclinical
Molecular Formula: C22H27FN4O
Molecular Weight: 382.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
Standard InChI: InChI=1S/C22H27FN4O/c1-24-20-6-2-3-7-21(20)27(22(24)28)13-5-4-12-25-14-16-26(17-15-25)19-10-8-18(23)9-11-19/h2-3,6-11H,4-5,12-17H2,1H3
Standard InChI Key: ZHOKGRSOBIVAGC-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma intracellular receptor 2 922 Activities
Sigma opioid receptor 1607 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: Unknown | 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: 382.48 | Molecular Weight (Monoisotopic): 382.2169 | AlogP: 3.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 33.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 3.71 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.75 |
References
| 1. Intagliata S, Alsharif WF, Mesangeau C, Fazio N, Seminerio M, Xu YT, Matsumoto RR, McCurdy CR.. (2019) Benzimidazolone-based selective σ2 receptor ligands: Synthesis and pharmacological evaluation., 165 [PMID:30685525] [10.1016/j.ejmech.2019.01.019] |
Source
Source(1):