| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3248062
Max Phase: Preclinical
Molecular Formula: C28H40ClNO2
Molecular Weight: 458.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(O)COc1c(C(C)(C)C)cc(/C=C/c2cccc(Cl)c2)cc1C(C)(C)C
Standard InChI: InChI=1S/C28H40ClNO2/c1-19(2)30-17-23(31)18-32-26-24(27(3,4)5)15-21(16-25(26)28(6,7)8)13-12-20-10-9-11-22(29)14-20/h9-16,19,23,30-31H,17-18H2,1-8H3/b13-12+
Standard InChI Key: PXMPNTHQYYMIJF-OUKQBFOZSA-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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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: 458.09 | Molecular Weight (Monoisotopic): 457.2748 | AlogP: 6.84 | #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: 7.63 | CX LogD: 5.40 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -0.34 |
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):