| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2088198
Max Phase: Preclinical
Molecular Formula: C24H28N2O2
Molecular Weight: 376.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc2c(cc1CC)CC(NCCc1ccc(O)c3[nH]c(=O)ccc13)C2
Standard InChI: InChI=1S/C24H28N2O2/c1-3-15-11-18-13-20(14-19(18)12-16(15)4-2)25-10-9-17-5-7-22(27)24-21(17)6-8-23(28)26-24/h5-8,11-12,20,25,27H,3-4,9-10,13-14H2,1-2H3,(H,26,28)
Standard InChI Key: ZQWNZUAMWNPQGR-UHFFFAOYSA-N
Associated Targets(Human)
Beta-2 adrenergic receptor 11824 Activities
Beta-1 adrenergic receptor 6630 Activities
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Dopamine D2 receptor 23596 Activities
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Associated Targets(non-human)
Beta-2 adrenergic receptor 1382 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: 376.50 | Molecular Weight (Monoisotopic): 376.2151 | AlogP: 3.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.12 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.85 | CX Basic pKa: 10.33 | CX LogP: 4.04 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: 0.22 |
References
| 1. Beattie D, Beer D, Bradley ME, Bruce I, Charlton SJ, Cuenoud BM, Fairhurst RA, Farr D, Fozard JR, Janus D, Rosethorne EM, Sandham DA, Sykes DA, Trifilieff A, Turner KL, Wissler E.. (2012) An investigation into the structure-activity relationships associated with the systematic modification of the β(2)-adrenoceptor agonist indacaterol., 22 (19): [PMID:22932315] [10.1016/j.bmcl.2012.07.096] |
Source
Source(1):