| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4781486
Max Phase: Preclinical
Molecular Formula: C22H27NO
Molecular Weight: 321.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccccc1)[C@H]1CCC[C@]2(C1)OCCc1ccccc12
Standard InChI: InChI=1S/C22H27NO/c1-23(17-18-8-3-2-4-9-18)20-11-7-14-22(16-20)21-12-6-5-10-19(21)13-15-24-22/h2-6,8-10,12,20H,7,11,13-17H2,1H3/t20-,22+/m0/s1
Standard InChI Key: MUHCISPOTDLLAG-RBBKRZOGSA-N
Associated Targets(non-human)
Sigma intracellular receptor 2 922 Activities
Sigma-1 receptor 3326 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: 321.46 | Molecular Weight (Monoisotopic): 321.2093 | AlogP: 4.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.73 | CX LogP: 4.59 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.27 |
References
| 1. Kronenberg, Elisabeth, Weber, Frauke, Schepmann, Dirk, Wunsch, Bernhard. (2021) Synthesis and sigma receptor affinity of spiro[[2]benzopyran-1,1-cyclohexanes] with an exocyclic amino moiety in the 3-position, 12 (2): [PMID:34046612] [10.1039/d0md00307g] |
Source
Source(1):