| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4744344
Max Phase: Preclinical
Molecular Formula: C20H24FNO
Molecular Weight: 313.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CN2CCC(C(O)c3ccc(F)cc3)CC2)cc1
Standard InChI: InChI=1S/C20H24FNO/c1-15-2-4-16(5-3-15)14-22-12-10-18(11-13-22)20(23)17-6-8-19(21)9-7-17/h2-9,18,20,23H,10-14H2,1H3
Standard InChI Key: HIDIHXWCEJTAGO-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: 313.42 | Molecular Weight (Monoisotopic): 313.1842 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.73 | CX LogP: 4.13 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.92 | Np Likeness Score: -1.18 |
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):