| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4777859
Max Phase: Preclinical
Molecular Formula: C19H26F2N2O2
Molecular Weight: 352.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1CC2(CCN(CCc3ccc(F)cc3F)CC2)O[C@H](C)C1=O
Standard InChI: InChI=1S/C19H26F2N2O2/c1-3-23-13-19(25-14(2)18(23)24)7-10-22(11-8-19)9-6-15-4-5-16(20)12-17(15)21/h4-5,12,14H,3,6-11,13H2,1-2H3/t14-/m1/s1
Standard InChI Key: VXCBGIQXMBAMIY-CQSZACIVSA-N
Associated Targets(Human)
Alpha-1a adrenergic receptor 8359 Activities
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sigma opioid receptor 6358 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mu opioid receptor 19785 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 352.43 | Molecular Weight (Monoisotopic): 352.1962 | AlogP: 2.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.15 | CX LogP: 2.25 | CX LogD: 1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.88 |
References
| 1. García M,Virgili M,Alonso M,Alegret C,Farran J,Fernández B,Bordas M,Pascual R,Burgueño J,Vidal-Torres A,Fernández de Henestrosa AR,Ayet E,Merlos M,Vela JM,Plata-Salamán CR,Almansa C. (2020) Discovery of EST73502, a Dual μ-Opioid Receptor Agonist and σ Receptor Antagonist Clinical Candidate for the Treatment of Pain., 63 (24): [PMID:33064947] [10.1021/acs.jmedchem.0c01127] |
Source
Source(1):