| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3248088
Max Phase: Preclinical
Molecular Formula: C26H40ClNO2
Molecular Weight: 397.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(O)COc1c(C(C)(C)C)cc(-c2ccccc2)cc1C(C)(C)C.Cl
Standard InChI: InChI=1S/C26H39NO2.ClH/c1-18(2)27-16-21(28)17-29-24-22(25(3,4)5)14-20(15-23(24)26(6,7)8)19-12-10-9-11-13-19;/h9-15,18,21,27-28H,16-17H2,1-8H3;1H
Standard InChI Key: HGQYZMKTSAUPST-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 397.60 | Molecular Weight (Monoisotopic): 397.2981 | AlogP: 5.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 6.33 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.19 |
References
| 1. Cox MT, Jaggers SE, Jones G.. (1978) Linked Aryl Aryloxypropanolamines as a new class of lipid catabolis agents., 21 (2): [PMID:621713] [10.1021/jm00200a008] |
Source
Source(1):