| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4789005
Max Phase: Preclinical
Molecular Formula: C20H28N2O2
Molecular Weight: 328.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(C2CC2)C1=O
Standard InChI: InChI=1S/C20H28N2O2/c1-16-19(23)22(18-7-8-18)15-20(24-16)10-13-21(14-11-20)12-9-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3/t16-/m1/s1
Standard InChI Key: BZPKTOXVMUIFBK-MRXNPFEDSA-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 |
|---|
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: 328.46 | Molecular Weight (Monoisotopic): 328.2151 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.78 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.99 | CX LogP: 2.07 | CX LogD: 0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.30 |
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):