| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4589807
Max Phase: Preclinical
Molecular Formula: C31H45FN4O
Molecular Weight: 508.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
Standard InChI: InChI=1S/C31H45FN4O/c1-2-3-4-5-6-7-8-11-21-35-29-14-9-10-15-30(29)36(31(35)37)22-13-12-20-33-23-25-34(26-24-33)28-18-16-27(32)17-19-28/h9-10,14-19H,2-8,11-13,20-26H2,1H3
Standard InChI Key: UGMGXTOWONKYNE-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: 508.73 | Molecular Weight (Monoisotopic): 508.3577 | AlogP: 6.69 | #Rotatable Bonds: 15 |
| Polar Surface Area: 33.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 7.70 | CX LogD: 6.74 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: -1.14 |
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):