| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4760729
Max Phase: Preclinical
Molecular Formula: C26H27Br2FN2
Molecular Weight: 546.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(C(NCc2cccc(Br)c2)C2CCN(Cc3ccc(Br)cc3)CC2)cc1
Standard InChI: InChI=1S/C26H27Br2FN2/c27-23-8-4-19(5-9-23)18-31-14-12-22(13-15-31)26(21-6-10-25(29)11-7-21)30-17-20-2-1-3-24(28)16-20/h1-11,16,22,26,30H,12-15,17-18H2
Standard InChI Key: AAVYDTNVJWGBFP-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma opioid receptor 1607 Activities
Sigma intracellular receptor 2 922 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: 546.32 | Molecular Weight (Monoisotopic): 544.0525 | AlogP: 7.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.74 | CX LogP: 7.21 | CX LogD: 5.41 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -1.40 |
References
| 1. Ye N,Qin W,Tian S,Xu Q,Wold EA,Zhou J,Zhen XC. (2020) Small Molecules Selectively Targeting Sigma-1 Receptor for the Treatment of Neurological Diseases., 63 (24.0): [PMID:33111525] [10.1021/acs.jmedchem.0c01192] |
Source
Source(1):