| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3247569
Max Phase: Preclinical
Molecular Formula: C28H41NO2
Molecular Weight: 423.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(O)COc1c(C(C)(C)C)cc(/C=C/c2ccccc2)cc1C(C)(C)C
Standard InChI: InChI=1S/C28H41NO2/c1-20(2)29-18-23(30)19-31-26-24(27(3,4)5)16-22(17-25(26)28(6,7)8)15-14-21-12-10-9-11-13-21/h9-17,20,23,29-30H,18-19H2,1-8H3/b15-14+
Standard InChI Key: HZZLFCTXTCSMBF-CCEZHUSRSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Rhesus monkey 3147 Activities
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Canis familiaris 36305 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 |
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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: 423.64 | Molecular Weight (Monoisotopic): 423.3137 | AlogP: 6.19 | #Rotatable Bonds: 8 |
| 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: 7.02 | CX LogD: 4.80 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -0.08 |
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] |
| 2. 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] |
| 3. 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):