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ID: ALA4281324
Max Phase: Preclinical
Molecular Formula: C20H22N2O4
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CCNC(CO)c1ccc(O)c2[nH]c(=O)ccc12
Standard InChI: InChI=1S/C20H22N2O4/c1-26-18-5-3-2-4-13(18)10-11-21-16(12-23)14-6-8-17(24)20-15(14)7-9-19(25)22-20/h2-9,16,21,23-24H,10-12H2,1H3,(H,22,25)
Standard InChI Key: MOZKOBDCBUJCIT-UHFFFAOYSA-N
Associated Targets(Human)
Beta-2 adrenergic receptor 11824 Activities
Beta-1 adrenergic receptor 6630 Activities
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Beta-3 adrenergic receptor 5850 Activities
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Associated Targets(non-human)
Smooth muscle of trachea 74 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: 354.41 | Molecular Weight (Monoisotopic): 354.1580 | AlogP: 2.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.58 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.38 | CX Basic pKa: 9.04 | CX LogP: 1.41 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: 0.19 |
References
| 1. Ge X, Woo AY, Xing G, Lu Y, Mo Y, Zhao Y, Lan Y, Li J, Yan H, Pan L, Zhang Y, Lin B, Cheng M.. (2018) Synthesis and biological evaluation of β2-adrenoceptor agonists bearing the 2-amino-2-phenylethanol scaffold., 152 [PMID:29751236] [10.1016/j.ejmech.2018.04.041] |
Source
Source(1):